3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid

C5H3NO3S2 — CID 117215251

IUPAC3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid
SMILESO=C(S)c1cc(C(=O)O)sn1
InChIInChI=1S/C5H3NO3S2/c7-4(8)3-1-2(5(9)10)6-11-3/h1H,(H,7,8)(H,9,10)
InChIKeyLMVHVWMXJIMPSG-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.91
Rot. Bonds2

About 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid

3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid (PubChem CID 117215251) has the molecular formula C5H3NO3S2 and a molecular weight of 189.22 g/mol. Its IUPAC name is 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid
PubChem CID117215251
Molecular FormulaC5H3NO3S2
Molecular Weight189.22 g/mol
Exact Mass188.96
IUPAC Name3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid
SMILESO=C(S)c1cc(C(=O)O)sn1
InChIInChI=1S/C5H3NO3S2/c7-4(8)3-1-2(5(9)10)6-11-3/h1H,(H,7,8)(H,9,10)
InChIKeyLMVHVWMXJIMPSG-UHFFFAOYSA-N
XLogP0.91
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid (CID 117215251) is 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid is O=C(S)c1cc(C(=O)O)sn1.
What is the InChIKey of 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid?
The InChIKey is LMVHVWMXJIMPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO3S2/c7-4(8)3-1-2(5(9)10)6-11-3/h1H,(H,7,8)(H,9,10).
What are the key properties of 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid?
3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid has a molecular weight of 189.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).