5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

C32H25BrClN3O5S — CID 22190868

About 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 22190868) has the molecular formula C32H25BrClN3O5S and a molecular weight of 678.99 g/mol. Its IUPAC name is 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
• PubChem CID: 22190868
• Molecular Formula: C32H25BrClN3O5S
• Molecular Weight: 678.99 g/mol
• Exact Mass: 677.04
• IUPAC Name: 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
• InChI: InChI=1S/C32H25BrClN3O5S/c1-19(29(38)36-24-12-15-27(34)26(18-24)32(41)42)43-25-13-10-23(11-14-25)35-31(40)28(17-20-6-5-9-22(33)16-20)37-30(39)21-7-3-2-4-8-21/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b28-17-
• InChIKey: KKEKGNOSCPQPFW-QRQIAZFYSA-N
• XLogP: 7.33
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.99
LogP ≤ 5	7.33
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 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

The IUPAC name of 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 22190868) is 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

The InChIKey is KKEKGNOSCPQPFW-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H25BrClN3O5S/c1-19(29(38)36-24-12-15-27(34)26(18-24)32(41)42)43-25-13-10-23(11-14-25)35-31(40)28(17-20-6-5-9-22(33)16-20)37-30(39)21-7-3-2-4-8-21/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b28-17-.

What are the key properties of 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 678.99 g/mol, XLogP of 7.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 22190868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).