5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

C32H25ClN4O7S — CID 22188558

IUPAC5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C32H25ClN4O7S/c1-19(29(38)35-23-11-16-27(33)26(18-23)32(41)42)45-25-14-9-22(10-15-25)34-31(40)28(36-30(39)21-5-3-2-4-6-21)17-20-7-12-24(13-8-20)37(43)44/h2-19H,1H3,(H,34,40)(H,35,38)(H,36,39)(H,41,42)/b28-17-
InChIKeyHSBZZJWAWKFHDU-QRQIAZFYSA-N
MW645.09 g/mol
LogP6.48
Rot. Bonds11

About 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 22188558) has the molecular formula C32H25ClN4O7S and a molecular weight of 645.09 g/mol. Its IUPAC name is 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
PubChem CID22188558
Molecular FormulaC32H25ClN4O7S
Molecular Weight645.09 g/mol
Exact Mass644.11
IUPAC Name5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C32H25ClN4O7S/c1-19(29(38)35-23-11-16-27(33)26(18-23)32(41)42)45-25-14-9-22(10-15-25)34-31(40)28(36-30(39)21-5-3-2-4-6-21)17-20-7-12-24(13-8-20)37(43)44/h2-19H,1H3,(H,34,40)(H,35,38)(H,36,39)(H,41,42)/b28-17-
InChIKeyHSBZZJWAWKFHDU-QRQIAZFYSA-N
XLogP6.48
TPSA167.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.09
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188504
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188511
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311643
N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188517
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 22190868
N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188543
N-[(Z)-3-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188563
N-[(Z)-3-[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188507
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384385
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 21385020
N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311685

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 22188558) is 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is CC(Sc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The InChIKey is HSBZZJWAWKFHDU-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H25ClN4O7S/c1-19(29(38)35-23-11-16-27(33)26(18-23)32(41)42)45-25-14-9-22(10-15-25)34-31(40)28(36-30(39)21-5-3-2-4-6-21)17-20-7-12-24(13-8-20)37(43)44/h2-19H,1H3,(H,34,40)(H,35,38)(H,36,39)(H,41,42)/b28-17-.
What are the key properties of 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 645.09 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 22188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).