5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid

C33H29N3O8S — CID 21385733

About 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 21385733) has the molecular formula C33H29N3O8S and a molecular weight of 627.68 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 21385733
• Molecular Formula: C33H29N3O8S
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.17
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)cc2)c(OC)c1
• InChI: InChI=1S/C33H29N3O8S/c1-43-24-12-8-21(29(18-24)44-2)16-27(36-31(39)20-6-4-3-5-7-20)32(40)35-22-9-13-25(14-10-22)45-19-30(38)34-23-11-15-28(37)26(17-23)33(41)42/h3-18,37H,19H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,41,42)/b27-16-
• InChIKey: DTWCUKQBDQDZFE-YUMHPJSZSA-N
• XLogP: 5.25
• TPSA: 163.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid (CID 21385733) is 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)cc2)c(OC)c1.

What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is DTWCUKQBDQDZFE-YUMHPJSZSA-N. The full InChI is InChI=1S/C33H29N3O8S/c1-43-24-12-8-21(29(18-24)44-2)16-27(36-31(39)20-6-4-3-5-7-20)32(40)35-22-9-13-25(14-10-22)45-19-30(38)34-23-11-15-28(37)26(17-23)33(41)42/h3-18,37H,19H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,41,42)/b27-16-.

What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid?

5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 627.68 g/mol, XLogP of 5.25, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 21385733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).