2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid

C13H8N2O2S2 — CID 61219501

IUPAC2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(Sc2nccs2)nc2ccccc12
InChIInChI=1S/C13H8N2O2S2/c16-12(17)9-7-11(19-13-14-5-6-18-13)15-10-4-2-1-3-8(9)10/h1-7H,(H,16,17)
InChIKeyCQURLJUINJDCTN-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.54
Rot. Bonds3

About 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid

2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid (PubChem CID 61219501) has the molecular formula C13H8N2O2S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid
PubChem CID61219501
Molecular FormulaC13H8N2O2S2
Molecular Weight288.35 g/mol
Exact Mass288.00
IUPAC Name2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(Sc2nccs2)nc2ccccc12
InChIInChI=1S/C13H8N2O2S2/c16-12(17)9-7-11(19-13-14-5-6-18-13)15-10-4-2-1-3-8(9)10/h1-7H,(H,16,17)
InChIKeyCQURLJUINJDCTN-UHFFFAOYSA-N
XLogP3.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid (CID 61219501) is 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid is O=C(O)c1cc(Sc2nccs2)nc2ccccc12.
What is the InChIKey of 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid?
The InChIKey is CQURLJUINJDCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S2/c16-12(17)9-7-11(19-13-14-5-6-18-13)15-10-4-2-1-3-8(9)10/h1-7H,(H,16,17).
What are the key properties of 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid?
2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-ylsulfanyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 61219501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).