5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

C32H26FN3O6S — CID 19310270

About 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (PubChem CID 19310270) has the molecular formula C32H26FN3O6S and a molecular weight of 599.64 g/mol. Its IUPAC name is 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 19310270
• Molecular Formula: C32H26FN3O6S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.15
• IUPAC Name: 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C32H26FN3O6S/c1-19(29(38)34-23-14-15-28(37)25(18-23)32(41)42)43-24-12-7-11-22(17-24)35-31(40)27(16-21-10-5-6-13-26(21)33)36-30(39)20-8-3-2-4-9-20/h2-19,37H,1H3,(H,34,38)(H,35,40)(H,36,39)(H,41,42)/b27-16-
• InChIKey: VHIFKGLSULCEQO-YUMHPJSZSA-N
• XLogP: 5.76
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.76
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-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (CID 19310270) is 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1.

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

The InChIKey is VHIFKGLSULCEQO-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H26FN3O6S/c1-19(29(38)34-23-14-15-28(37)25(18-23)32(41)42)43-24-12-7-11-22(17-24)35-31(40)27(16-21-10-5-6-13-26(21)33)36-30(39)20-8-3-2-4-9-20/h2-19,37H,1H3,(H,34,38)(H,35,40)(H,36,39)(H,41,42)/b27-16-.

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

5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid has a molecular weight of 599.64 g/mol, XLogP of 5.76, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 19310270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).