5-sulfanyl-1,3-thiazole-4-carboxylic acid

C4H3NO2S2 — CID 15093270

IUPAC5-sulfanyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1S
InChIInChI=1S/C4H3NO2S2/c6-3(7)2-4(8)9-1-5-2/h1,8H,(H,6,7)
InChIKeyWWRBNUYBNGJSTG-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.13
Rot. Bonds1

About 5-sulfanyl-1,3-thiazole-4-carboxylic acid

5-sulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 15093270) has the molecular formula C4H3NO2S2 and a molecular weight of 161.21 g/mol. Its IUPAC name is 5-sulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-sulfanyl-1,3-thiazole-4-carboxylic acid
PubChem CID15093270
Molecular FormulaC4H3NO2S2
Molecular Weight161.21 g/mol
Exact Mass160.96
IUPAC Name5-sulfanyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1S
InChIInChI=1S/C4H3NO2S2/c6-3(7)2-4(8)9-1-5-2/h1,8H,(H,6,7)
InChIKeyWWRBNUYBNGJSTG-UHFFFAOYSA-N
XLogP1.13
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-sulfanyl-1,3-thiazole-4-carboxylic acid (CID 15093270) is 5-sulfanyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-sulfanyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-sulfanyl-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1S.
What is the InChIKey of 5-sulfanyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is WWRBNUYBNGJSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2S2/c6-3(7)2-4(8)9-1-5-2/h1,8H,(H,6,7).
What are the key properties of 5-sulfanyl-1,3-thiazole-4-carboxylic acid?
5-sulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 161.21 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 15093270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).