5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

C33H27Cl2N3O6S — CID 19306670

About 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (PubChem CID 19306670) has the molecular formula C33H27Cl2N3O6S and a molecular weight of 664.57 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 19306670
• Molecular Formula: C33H27Cl2N3O6S
• Molecular Weight: 664.57 g/mol
• Exact Mass: 663.10
• IUPAC Name: 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C33H27Cl2N3O6S/c1-2-28(32(42)37-22-14-15-27(39)24(18-22)33(43)44)45-23-12-7-11-21(17-23)36-31(41)26(16-20-10-6-13-25(34)29(20)35)38-30(40)19-8-4-3-5-9-19/h3-18,28,39H,2H2,1H3,(H,36,41)(H,37,42)(H,38,40)(H,43,44)/b26-16+
• InChIKey: UDZRFOWIIGFCIJ-WGOQTCKBSA-N
• XLogP: 7.32
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.57
LogP ≤ 5	7.32
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-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (CID 19306670) is 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?

The InChIKey is UDZRFOWIIGFCIJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C33H27Cl2N3O6S/c1-2-28(32(42)37-22-14-15-27(39)24(18-22)33(43)44)45-23-12-7-11-21(17-23)36-31(41)26(16-20-10-6-13-25(34)29(20)35)38-30(40)19-8-4-3-5-9-19/h3-18,28,39H,2H2,1H3,(H,36,41)(H,37,42)(H,38,40)(H,43,44)/b26-16+.

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

5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid has a molecular weight of 664.57 g/mol, XLogP of 7.32, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 19306670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).