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

C32H26ClN3O5S — CID 19304785

IUPAC5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C32H26ClN3O5S/c1-20(29(37)34-24-15-16-27(33)26(19-24)32(40)41)42-25-14-8-13-23(18-25)35-31(39)28(17-21-9-4-2-5-10-21)36-30(38)22-11-6-3-7-12-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-17-
InChIKeyRRXRZPOQIRBJEW-QRQIAZFYSA-N
MW600.10 g/mol
LogP6.57
Rot. Bonds10

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

5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 19304785) has the molecular formula C32H26ClN3O5S and a molecular weight of 600.10 g/mol. Its IUPAC name is 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
PubChem CID19304785
Molecular FormulaC32H26ClN3O5S
Molecular Weight600.10 g/mol
Exact Mass599.13
IUPAC Name5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C32H26ClN3O5S/c1-20(29(37)34-24-15-16-27(33)26(19-24)32(40)41)42-25-14-8-13-23(18-25)35-31(39)28(17-21-9-4-2-5-10-21)36-30(38)22-11-6-3-7-12-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-17-
InChIKeyRRXRZPOQIRBJEW-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

5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19309105
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19314001
5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 22190868
3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19305940
N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304765
N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308491
5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19315729
5-[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 19313438
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-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308486

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 19304785) is 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The InChIKey is RRXRZPOQIRBJEW-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H26ClN3O5S/c1-20(29(37)34-24-15-16-27(33)26(19-24)32(40)41)42-25-14-8-13-23(18-25)35-31(39)28(17-21-9-4-2-5-10-21)36-30(38)22-11-6-3-7-12-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-17-.
What are the key properties of 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic 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 5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 19304785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).