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

C4H2ClNO2S — CID 67025860

IUPAC4-chloro-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)cs1
InChIInChI=1S/C4H2ClNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)
InChIKeyBOZVLMGZCYCCGY-UHFFFAOYSA-N
MW163.59 g/mol
LogP1.49
Rot. Bonds1

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

4-chloro-1,3-thiazole-2-carboxylic acid (PubChem CID 67025860) has the molecular formula C4H2ClNO2S and a molecular weight of 163.59 g/mol. Its IUPAC name is 4-chloro-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1,3-thiazole-2-carboxylic acid
PubChem CID67025860
Molecular FormulaC4H2ClNO2S
Molecular Weight163.59 g/mol
Exact Mass162.95
IUPAC Name4-chloro-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)cs1
InChIInChI=1S/C4H2ClNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)
InChIKeyBOZVLMGZCYCCGY-UHFFFAOYSA-N
XLogP1.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.59
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Bromo-1,3-thiazole-2-carboxylic acid
CID 15122065
Methyl 4-chlorothiazole-2-carboxylate
CID 89851672
Lithium(1+) 4-iodo-1,3-thiazole-2-carboxylate
CID 167730450
4-Fluorothiazole-2-carboxylic acid
CID 20287916
4-Hydroxy-1,3-thiazole-2-carboxylic acid
CID 66579087
4-Sulfanyl-1,3-thiazole-2-carboxylic acid
CID 69575717
Acetic acid;2,4-dichloro-1,3-thiazole
CID 70434379
2-[(4-Chloro-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 83152992
Ethyl 4-chloro-1,3-thiazole-2-carboxylate
CID 130727444
4-Iodo-1,3-thiazole-2-carboxylic acid
CID 141866305
Prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate
CID 131114177

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-chloro-1,3-thiazole-2-carboxylic acid (CID 67025860) is 4-chloro-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(Cl)cs1.
What is the InChIKey of 4-chloro-1,3-thiazole-2-carboxylic acid?
The InChIKey is BOZVLMGZCYCCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8).
What are the key properties of 4-chloro-1,3-thiazole-2-carboxylic acid?
4-chloro-1,3-thiazole-2-carboxylic acid has a molecular weight of 163.59 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 67025860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).