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

C5H4ClNO2S — CID 666960

IUPAC2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cl)sc1C(=O)O
InChIInChI=1S/C5H4ClNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
InChIKeyLDUFDQVROYUUBS-UHFFFAOYSA-N
MW177.61 g/mol
LogP1.80
Rot. Bonds1

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

2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 666960) has the molecular formula C5H4ClNO2S and a molecular weight of 177.61 g/mol. Its IUPAC name is 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID666960
Molecular FormulaC5H4ClNO2S
Molecular Weight177.61 g/mol
Exact Mass176.97
IUPAC Name2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cl)sc1C(=O)O
InChIInChI=1S/C5H4ClNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
InChIKeyLDUFDQVROYUUBS-UHFFFAOYSA-N
XLogP1.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.61
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl-1,3-thiazole-5-carboxylic acid
CID 736488
4-Methylthiazole-5-carboxylic acid
CID 209805
2-Bromo-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2824058
2-Amino-4-methyl-thiazole-5-carboxylic acid
CID 832243
2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 13835292
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
CID 594903
2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 1486080
2-Chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 13282743
4-Methyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 13835293
Dimethyl-1,3-thiazole-4-carboxylic acid
CID 13835313
4-Methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 15093930
4-Methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 10899900

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid (CID 666960) is 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Cl)sc1C(=O)O.
What is the InChIKey of 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LDUFDQVROYUUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9).
What are the key properties of 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid?
2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 177.61 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 666960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).