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

C32H26ClN3O5S — CID 19313785

IUPAC5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C32H26ClN3O5S/c1-20-10-12-21(13-11-20)16-28(36-30(38)22-6-3-2-4-7-22)31(39)35-23-8-5-9-25(17-23)42-19-29(37)34-24-14-15-27(33)26(18-24)32(40)41/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-16-
InChIKeyUWXNESYZKSOMST-NTFVMDSBSA-N
MW600.10 g/mol
LogP6.49
Rot. Bonds10

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

5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 19313785) 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-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
PubChem CID19313785
Molecular FormulaC32H26ClN3O5S
Molecular Weight600.10 g/mol
Exact Mass599.13
IUPAC Name5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C32H26ClN3O5S/c1-20-10-12-21(13-11-20)16-28(36-30(38)22-6-3-2-4-7-22)31(39)35-23-8-5-9-25(17-23)42-19-29(37)34-24-14-15-27(33)26(18-24)32(40)41/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-16-
InChIKeyUWXNESYZKSOMST-NTFVMDSBSA-N
XLogP6.49
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 ≤ 56.49
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

N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19310617
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
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-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305976
N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312601
N-[(Z)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313801
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625
5-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 19315238
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190100

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid (CID 19313785) is 5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)c2)cc1.
What is the InChIKey of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The InChIKey is UWXNESYZKSOMST-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H26ClN3O5S/c1-20-10-12-21(13-11-20)16-28(36-30(38)22-6-3-2-4-7-22)31(39)35-23-8-5-9-25(17-23)42-19-29(37)34-24-14-15-27(33)26(18-24)32(40)41/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-16-.
What are the key properties of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 600.10 g/mol, XLogP of 6.49, 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-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 19313785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).