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

C32H26ClN3O5S — CID 22189679

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

3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid (PubChem CID 22189679) has the molecular formula C32H26ClN3O5S and a molecular weight of 600.10 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
• PubChem CID: 22189679
• Molecular Formula: C32H26ClN3O5S
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.13
• IUPAC Name: 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
• InChI: InChI=1S/C32H26ClN3O5S/c1-20-7-5-6-10-22(20)17-28(36-30(38)21-8-3-2-4-9-21)31(39)34-24-12-14-25(15-13-24)42-19-29(37)35-27-18-23(32(40)41)11-16-26(27)33/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b28-17-
• InChIKey: JODBDTWTSYTGDW-QRQIAZFYSA-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-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?

The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid (CID 22189679) is 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid.

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

The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2cc(C(=O)O)ccc2Cl)cc1.

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

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

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

3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic 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-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 22189679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).