2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid

C19H16N2O5S2 — CID 87499553

IUPAC2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid
SMILESO=C(O)C(=O)CCc1cnc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C19H16N2O5S2/c22-17(18(23)24)11-8-15-12-20-19(27-15)21-28(25,26)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,20,21)(H,23,24)
InChIKeyUZIBSPVUMDEHGW-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.20
Rot. Bonds8

About 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid

2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid (PubChem CID 87499553) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid
PubChem CID87499553
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid
SMILESO=C(O)C(=O)CCc1cnc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C19H16N2O5S2/c22-17(18(23)24)11-8-15-12-20-19(27-15)21-28(25,26)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,20,21)(H,23,24)
InChIKeyUZIBSPVUMDEHGW-UHFFFAOYSA-N
XLogP3.20
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid (CID 87499553) is 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid is O=C(O)C(=O)CCc1cnc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)s1.
What is the InChIKey of 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is UZIBSPVUMDEHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c22-17(18(23)24)11-8-15-12-20-19(27-15)21-28(25,26)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,20,21)(H,23,24).
What are the key properties of 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid?
2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 416.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 87499553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).