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

C5H4ClNO2S — CID 163857851

IUPAC3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid
SMILESCc1c(Cl)nsc1C(=O)O
InChIInChI=1S/C5H4ClNO2S/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9)
InChIKeyOZWVKJZKCRNBPG-UHFFFAOYSA-N
MW177.61 g/mol
LogP1.80
Rot. Bonds1

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

3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid (PubChem CID 163857851) has the molecular formula C5H4ClNO2S and a molecular weight of 177.61 g/mol. Its IUPAC name is 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid
PubChem CID163857851
Molecular FormulaC5H4ClNO2S
Molecular Weight177.61 g/mol
Exact Mass176.97
IUPAC Name3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid
SMILESCc1c(Cl)nsc1C(=O)O
InChIInChI=1S/C5H4ClNO2S/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9)
InChIKeyOZWVKJZKCRNBPG-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid (CID 163857851) is 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid is Cc1c(Cl)nsc1C(=O)O.
What is the InChIKey of 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid?
The InChIKey is OZWVKJZKCRNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2S/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9).
What are the key properties of 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid?
3-chloro-4-methyl-1,2-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 3-chloro-4-methyl-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 163857851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).