5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid

C7H7NO2S2 — CID 169454888

IUPAC5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCS
InChIInChI=1S/C7H7NO2S2/c9-7(10)6-5(2-1-3-11)12-4-8-6/h1-2,4,11H,3H2,(H,9,10)
InChIKeyKIJPQFNDWUNJAK-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.78
Rot. Bonds3

About 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid

5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 169454888) has the molecular formula C7H7NO2S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
PubChem CID169454888
Molecular FormulaC7H7NO2S2
Molecular Weight201.27 g/mol
Exact Mass200.99
IUPAC Name5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCS
InChIInChI=1S/C7H7NO2S2/c9-7(10)6-5(2-1-3-11)12-4-8-6/h1-2,4,11H,3H2,(H,9,10)
InChIKeyKIJPQFNDWUNJAK-UHFFFAOYSA-N
XLogP1.78
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.78
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-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid (CID 169454888) is 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1C=CCS.
What is the InChIKey of 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KIJPQFNDWUNJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S2/c9-7(10)6-5(2-1-3-11)12-4-8-6/h1-2,4,11H,3H2,(H,9,10).
What are the key properties of 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 201.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169454888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).