3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

C32H26ClN3O5S — CID 19305733

About 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 19305733) has the molecular formula C32H26ClN3O5S and a molecular weight of 600.10 g/mol. Its IUPAC name is 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
• PubChem CID: 19305733
• Molecular Formula: C32H26ClN3O5S
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.13
• IUPAC Name: 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)CSc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H26ClN3O5S/c1-20-13-14-23(32(40)41)17-27(20)35-29(37)19-42-26-12-6-11-25(18-26)34-31(39)28(16-21-7-5-10-24(33)15-21)36-30(38)22-8-3-2-4-9-22/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b28-16-
• InChIKey: ATKKYFQKPFAGIU-NTFVMDSBSA-N
• XLogP: 6.49
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 19305733) is 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1.

What is the InChIKey of 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The InChIKey is ATKKYFQKPFAGIU-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H26ClN3O5S/c1-20-13-14-23(32(40)41)17-27(20)35-29(37)19-42-26-12-6-11-25(18-26)34-31(39)28(16-21-7-5-10-24(33)15-21)36-30(38)22-8-3-2-4-9-22/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b28-16-.

What are the key properties of 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 600.10 g/mol, XLogP of 6.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 19305733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).