2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid

C29H23NO5S — CID 58797837

IUPAC2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)c1ccc(-c2ccc(CN(O)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H23NO5S/c31-26(19-36-27-9-5-4-8-25(27)29(33)34)23-16-14-22(15-17-23)21-12-10-20(11-13-21)18-30(35)28(32)24-6-2-1-3-7-24/h1-17,35H,18-19H2,(H,33,34)
InChIKeyJXPVRURNPCQPBJ-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.06
Rot. Bonds9

About 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 58797837) has the molecular formula C29H23NO5S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID58797837
Molecular FormulaC29H23NO5S
Molecular Weight497.57 g/mol
Exact Mass497.13
IUPAC Name2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)c1ccc(-c2ccc(CN(O)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H23NO5S/c31-26(19-36-27-9-5-4-8-25(27)29(33)34)23-16-14-22(15-17-23)21-12-10-20(11-13-21)18-30(35)28(32)24-6-2-1-3-7-24/h1-17,35H,18-19H2,(H,33,34)
InChIKeyJXPVRURNPCQPBJ-UHFFFAOYSA-N
XLogP6.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid (CID 58797837) is 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)c1ccc(-c2ccc(CN(O)C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is JXPVRURNPCQPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5S/c31-26(19-36-27-9-5-4-8-25(27)29(33)34)23-16-14-22(15-17-23)21-12-10-20(11-13-21)18-30(35)28(32)24-6-2-1-3-7-24/h1-17,35H,18-19H2,(H,33,34).
What are the key properties of 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 497.57 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[[benzoyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 58797837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).