2-sulfanylidene-1,3-thiazole-3-carboxylic acid

C4H3NO2S2 — CID 18628434

IUPAC2-sulfanylidene-1,3-thiazole-3-carboxylic acid
SMILESO=C(O)n1ccsc1=S
InChIInChI=1S/C4H3NO2S2/c6-3(7)5-1-2-9-4(5)8/h1-2H,(H,6,7)
InChIKeyWFRWGLVESHQUOB-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.81
Rot. Bonds

About 2-sulfanylidene-1,3-thiazole-3-carboxylic acid

2-sulfanylidene-1,3-thiazole-3-carboxylic acid (PubChem CID 18628434) has the molecular formula C4H3NO2S2 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-1,3-thiazole-3-carboxylic acid
PubChem CID18628434
Molecular FormulaC4H3NO2S2
Molecular Weight161.21 g/mol
Exact Mass160.96
IUPAC Name2-sulfanylidene-1,3-thiazole-3-carboxylic acid
SMILESO=C(O)n1ccsc1=S
InChIInChI=1S/C4H3NO2S2/c6-3(7)5-1-2-9-4(5)8/h1-2H,(H,6,7)
InChIKeyWFRWGLVESHQUOB-UHFFFAOYSA-N
XLogP1.81
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,3-thiazole-3-carboxylic acid?
The IUPAC name of 2-sulfanylidene-1,3-thiazole-3-carboxylic acid (CID 18628434) is 2-sulfanylidene-1,3-thiazole-3-carboxylic acid.
What is the SMILES notation for 2-sulfanylidene-1,3-thiazole-3-carboxylic acid?
The canonical SMILES for 2-sulfanylidene-1,3-thiazole-3-carboxylic acid is O=C(O)n1ccsc1=S.
What is the InChIKey of 2-sulfanylidene-1,3-thiazole-3-carboxylic acid?
The InChIKey is WFRWGLVESHQUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2S2/c6-3(7)5-1-2-9-4(5)8/h1-2H,(H,6,7).
What are the key properties of 2-sulfanylidene-1,3-thiazole-3-carboxylic acid?
2-sulfanylidene-1,3-thiazole-3-carboxylic acid has a molecular weight of 161.21 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-thiazole-3-carboxylic acid is sourced from PubChem (CID 18628434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).