2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid

2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid

CAS: 40003-48-3

Formula: C5H4ClNO2S

SMILES: CC1=C(SC(Cl)=N1)C(O)=O

IUPAC: 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid

InChI: InChI=1S/C5H4ClNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)

Composition: C (33.81%), H (2.27%), Cl (19.96%), N (7.89%), O (18.02%), S (18.05%)

Molar Mass: 177.6

Atom Count: 14

Heavy Atom Count: 10

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	176.9651272
Formal Charge	0
FSP3	0.2
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	LDUFDQVROYUUBS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	37.92
Topological Polar Surface Area	50.19
Polarizability	14.46
Ring Count	1
Rotatable Bond Count	1

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