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

C5H4ClNO2S2 — CID 84781052

IUPAC5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(Cl)s1
InChIInChI=1S/C5H4ClNO2S2/c1-10-5-7-2(4(8)9)3(6)11-5/h1H3,(H,8,9)
InChIKeyQXYFOZSDDRYDBQ-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.22
Rot. Bonds2

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

5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 84781052) has the molecular formula C5H4ClNO2S2 and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid
PubChem CID84781052
Molecular FormulaC5H4ClNO2S2
Molecular Weight209.68 g/mol
Exact Mass208.94
IUPAC Name5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(Cl)s1
InChIInChI=1S/C5H4ClNO2S2/c1-10-5-7-2(4(8)9)3(6)11-5/h1H3,(H,8,9)
InChIKeyQXYFOZSDDRYDBQ-UHFFFAOYSA-N
XLogP2.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid (CID 84781052) is 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid is CSc1nc(C(=O)O)c(Cl)s1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is QXYFOZSDDRYDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2S2/c1-10-5-7-2(4(8)9)3(6)11-5/h1H3,(H,8,9).
What are the key properties of 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 209.68 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 84781052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).