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

C37H27Cl2N3O6S — CID 21384963

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

5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 21384963) has the molecular formula C37H27Cl2N3O6S and a molecular weight of 712.61 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 21384963
• Molecular Formula: C37H27Cl2N3O6S
• Molecular Weight: 712.61 g/mol
• Exact Mass: 711.10
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)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/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27Cl2N3O6S/c38-29-13-7-12-24(32(29)39)20-30(42-34(44)23-10-5-2-6-11-23)35(45)40-25-14-17-27(18-15-25)49-33(22-8-3-1-4-9-22)36(46)41-26-16-19-31(43)28(21-26)37(47)48/h1-21,33,43H,(H,40,45)(H,41,46)(H,42,44)(H,47,48)/b30-20-
• InChIKey: NWAQGRDLMWCYRC-COEJQBHMSA-N
• XLogP: 8.28
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.61
LogP ≤ 5	8.28
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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 21384963) is 5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)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/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

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

The InChIKey is NWAQGRDLMWCYRC-COEJQBHMSA-N. The full InChI is InChI=1S/C37H27Cl2N3O6S/c38-29-13-7-12-24(32(29)39)20-30(42-34(44)23-10-5-2-6-11-23)35(45)40-25-14-17-27(18-15-25)49-33(22-8-3-1-4-9-22)36(46)41-26-16-19-31(43)28(21-26)37(47)48/h1-21,33,43H,(H,40,45)(H,41,46)(H,42,44)(H,47,48)/b30-20-.

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

5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 712.61 g/mol, XLogP of 8.28, 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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 21384963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).