Cas no 22061-98-9 (4,5-Thiazoledicarboxylic acid, dimethyl ester)
22061-98-9 structure
Product Name:4,5-Thiazoledicarboxylic acid, dimethyl ester
CAS No:22061-98-9
MF:C7H7NO4S
MW:201.199780702591
CID:1406233
PubChem ID:60088855
Update Time:2025-04-20
4,5-Thiazoledicarboxylic acid, dimethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4,5-Thiazoledicarboxylic acid, dimethyl ester
- SCHEMBL12233262
- 22061-98-9
- Dimethyl thiazole-4,5-dicarboxylate
-
- Inchi： 1S/C7H7NO4S/c1-11-6(9)4-5(7(10)12-2)13-3-8-4/h3H,1-2H3
- InChI Key： YMZGSCDMDPQQJO-UHFFFAOYSA-N
- SMILES： S1C=NC(C(=O)OC)=C1C(=O)OC
Computed Properties
- Exact Mass: 201.00961
- Monoisotopic Mass: 201.01
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 221
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 93.7A^2
- XLogP3: 1.3
Experimental Properties
- PSA: 65.49
4,5-Thiazoledicarboxylic acid, dimethyl ester Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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