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

C32H26ClN3O5S — CID 19305940

IUPAC3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C32H26ClN3O5S/c1-20(29(37)34-25-10-5-9-23(18-25)32(40)41)42-27-12-6-11-26(19-27)35-31(39)28(17-21-13-15-24(33)16-14-21)36-30(38)22-7-3-2-4-8-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-17-
InChIKeyFOUQRCDGTXCYAO-QRQIAZFYSA-N
MW600.10 g/mol
LogP6.57
Rot. Bonds10

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

3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 19305940) has the molecular formula C32H26ClN3O5S and a molecular weight of 600.10 g/mol. Its IUPAC name is 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID19305940
Molecular FormulaC32H26ClN3O5S
Molecular Weight600.10 g/mol
Exact Mass599.13
IUPAC Name3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C32H26ClN3O5S/c1-20(29(37)34-25-10-5-9-23(18-25)32(40)41)42-27-12-6-11-26(19-27)35-31(39)28(17-21-13-15-24(33)16-14-21)36-30(38)22-7-3-2-4-8-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-17-
InChIKeyFOUQRCDGTXCYAO-QRQIAZFYSA-N
XLogP6.57
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.10
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312564
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305921
N-[(E)-1-(4-chlorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305898
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19305944
N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315108
N-[(Z)-3-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313684
N-[(Z)-3-[3-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313681
N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308772

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 19305940) is 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is FOUQRCDGTXCYAO-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H26ClN3O5S/c1-20(29(37)34-25-10-5-9-23(18-25)32(40)41)42-27-12-6-11-26(19-27)35-31(39)28(17-21-13-15-24(33)16-14-21)36-30(38)22-7-3-2-4-8-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-17-.
What are the key properties of 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 600.10 g/mol, XLogP of 6.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 19305940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).