3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

C33H27Cl2N3O5S — CID 19306525

About 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (PubChem CID 19306525) has the molecular formula C33H27Cl2N3O5S and a molecular weight of 648.57 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
• PubChem CID: 19306525
• Molecular Formula: C33H27Cl2N3O5S
• Molecular Weight: 648.57 g/mol
• Exact Mass: 647.10
• IUPAC Name: 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C33H27Cl2N3O5S/c1-19-14-15-23(33(42)43)17-27(19)37-30(39)20(2)44-25-12-7-11-24(18-25)36-32(41)28(16-22-10-6-13-26(34)29(22)35)38-31(40)21-8-4-3-5-9-21/h3-18,20H,1-2H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b28-16+
• InChIKey: JPGMTPQMICNZOR-LQKURTRISA-N
• XLogP: 7.53
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	7.53
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-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (CID 19306525) is 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1.

What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

The InChIKey is JPGMTPQMICNZOR-LQKURTRISA-N. The full InChI is InChI=1S/C33H27Cl2N3O5S/c1-19-14-15-23(33(42)43)17-27(19)37-30(39)20(2)44-25-12-7-11-24(18-25)36-32(41)28(16-22-10-6-13-26(34)29(22)35)38-31(40)21-8-4-3-5-9-21/h3-18,20H,1-2H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b28-16+.

What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid has a molecular weight of 648.57 g/mol, XLogP of 7.53, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 19306525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).