4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid

C19H17NO2S2 — CID 13491147

IUPAC4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C19H17NO2S2/c21-16(22)12-7-13-23-19-20-17(14-8-3-1-4-9-14)18(24-19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,21,22)
InChIKeyAKFMJYHQDPJSRA-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.43
Rot. Bonds7

About 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid

4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 13491147) has the molecular formula C19H17NO2S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
PubChem CID13491147
Molecular FormulaC19H17NO2S2
Molecular Weight355.48 g/mol
Exact Mass355.07
IUPAC Name4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C19H17NO2S2/c21-16(22)12-7-13-23-19-20-17(14-8-3-1-4-9-14)18(24-19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,21,22)
InChIKeyAKFMJYHQDPJSRA-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid (CID 13491147) is 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid is O=C(O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is AKFMJYHQDPJSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S2/c21-16(22)12-7-13-23-19-20-17(14-8-3-1-4-9-14)18(24-19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,21,22).
What are the key properties of 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 355.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 13491147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).