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

C31H22Cl3N3O5S — CID 21385090

IUPAC5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C31H22Cl3N3O5S/c32-20-7-6-19(26(34)15-20)14-27(37-29(39)18-4-2-1-3-5-18)30(40)36-21-8-11-23(12-9-21)43-17-28(38)35-22-10-13-25(33)24(16-22)31(41)42/h1-16H,17H2,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b27-14-
InChIKeyBSWSBXWINVPOSM-VYYCAZPPSA-N
MW654.96 g/mol
LogP7.49
Rot. Bonds10

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

5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 21385090) has the molecular formula C31H22Cl3N3O5S and a molecular weight of 654.96 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
PubChem CID21385090
Molecular FormulaC31H22Cl3N3O5S
Molecular Weight654.96 g/mol
Exact Mass653.03
IUPAC Name5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C31H22Cl3N3O5S/c32-20-7-6-19(26(34)15-20)14-27(37-29(39)18-4-2-1-3-5-18)30(40)36-21-8-11-23(12-9-21)43-17-28(38)35-22-10-13-25(33)24(16-22)31(41)42/h1-16H,17H2,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b27-14-
InChIKeyBSWSBXWINVPOSM-VYYCAZPPSA-N
XLogP7.49
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 57.49
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-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385040
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385080
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385038
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713809
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306836
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 21385020
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306840
N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385069
ethyl 2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783882
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191633
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384420

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid (CID 21385090) is 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid is O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The InChIKey is BSWSBXWINVPOSM-VYYCAZPPSA-N. The full InChI is InChI=1S/C31H22Cl3N3O5S/c32-20-7-6-19(26(34)15-20)14-27(37-29(39)18-4-2-1-3-5-18)30(40)36-21-8-11-23(12-9-21)43-17-28(38)35-22-10-13-25(33)24(16-22)31(41)42/h1-16H,17H2,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b27-14-.
What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 654.96 g/mol, XLogP of 7.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 21385090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).