5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

C37H28ClN3O6S — CID 21384123

About 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 21384123) has the molecular formula C37H28ClN3O6S and a molecular weight of 678.17 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 21384123
• Molecular Formula: C37H28ClN3O6S
• Molecular Weight: 678.17 g/mol
• Exact Mass: 677.14
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H28ClN3O6S/c38-30-14-8-7-13-25(30)21-31(41-34(43)24-11-5-2-6-12-24)35(44)39-26-15-18-28(19-16-26)48-33(23-9-3-1-4-10-23)36(45)40-27-17-20-32(42)29(22-27)37(46)47/h1-22,33,42H,(H,39,44)(H,40,45)(H,41,43)(H,46,47)/b31-21-
• InChIKey: OYBBQGZGXDSOQW-YQYKVWLJSA-N
• XLogP: 7.63
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.17
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 21384123) is 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is O=C(Nc1ccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is OYBBQGZGXDSOQW-YQYKVWLJSA-N. The full InChI is InChI=1S/C37H28ClN3O6S/c38-30-14-8-7-13-25(30)21-31(41-34(43)24-11-5-2-6-12-24)35(44)39-26-15-18-28(19-16-26)48-33(23-9-3-1-4-10-23)36(45)40-27-17-20-32(42)29(22-27)37(46)47/h1-22,33,42H,(H,39,44)(H,40,45)(H,41,43)(H,46,47)/b31-21-.

What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 678.17 g/mol, XLogP of 7.63, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 21384123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).