4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid

C32H27N3O5S — CID 22190100

IUPAC4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H27N3O5S/c1-21-7-9-22(10-8-21)19-28(35-30(37)23-5-3-2-4-6-23)31(38)34-26-15-17-27(18-16-26)41-20-29(36)33-25-13-11-24(12-14-25)32(39)40/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/b28-19-
InChIKeyHAVGAQJEJKGYSL-USHMODERSA-N
MW565.65 g/mol
LogP5.83
Rot. Bonds10

About 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid

4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 22190100) has the molecular formula C32H27N3O5S and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID22190100
Molecular FormulaC32H27N3O5S
Molecular Weight565.65 g/mol
Exact Mass565.17
IUPAC Name4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H27N3O5S/c1-21-7-9-22(10-8-21)19-28(35-30(37)23-5-3-2-4-6-23)31(38)34-26-15-17-27(18-16-26)41-20-29(36)33-25-13-11-24(12-14-25)32(39)40/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/b28-19-
InChIKeyHAVGAQJEJKGYSL-USHMODERSA-N
XLogP5.83
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383598
N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188810
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187766
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783654
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19713411
N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193451
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22186740
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715187
N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190071

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 22190100) is 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is HAVGAQJEJKGYSL-USHMODERSA-N. The full InChI is InChI=1S/C32H27N3O5S/c1-21-7-9-22(10-8-21)19-28(35-30(37)23-5-3-2-4-6-23)31(38)34-26-15-17-27(18-16-26)41-20-29(36)33-25-13-11-24(12-14-25)32(39)40/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/b28-19-.
What are the key properties of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 565.65 g/mol, XLogP of 5.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 22190100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).