N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide

C28H20Cl2N2O3S2 — CID 19301201

IUPACN-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2cccs2)c1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C28H20Cl2N2O3S2/c29-20-12-11-19(23(30)15-20)14-24(32-27(34)18-6-2-1-3-7-18)28(35)31-21-8-4-9-22(16-21)37-17-25(33)26-10-5-13-36-26/h1-16H,17H2,(H,31,35)(H,32,34)/b24-14-
InChIKeyLMIMOTYECGRKHK-OYKKKHCWSA-N
MW567.52 g/mol
LogP7.44
Rot. Bonds9

About N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19301201) has the molecular formula C28H20Cl2N2O3S2 and a molecular weight of 567.52 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19301201
Molecular FormulaC28H20Cl2N2O3S2
Molecular Weight567.52 g/mol
Exact Mass566.03
IUPAC NameN-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2cccs2)c1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C28H20Cl2N2O3S2/c29-20-12-11-19(23(30)15-20)14-24(32-27(34)18-6-2-1-3-7-18)28(35)31-21-8-4-9-22(16-21)37-17-25(33)26-10-5-13-36-26/h1-16H,17H2,(H,31,35)(H,32,34)/b24-14-
InChIKeyLMIMOTYECGRKHK-OYKKKHCWSA-N
XLogP7.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306836
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-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306831
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301139
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319398
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19302453
N-[(Z)-3-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301173
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306882
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312883

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19301201) is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2cccs2)c1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is LMIMOTYECGRKHK-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H20Cl2N2O3S2/c29-20-12-11-19(23(30)15-20)14-24(32-27(34)18-6-2-1-3-7-18)28(35)31-21-8-4-9-22(16-21)37-17-25(33)26-10-5-13-36-26/h1-16H,17H2,(H,31,35)(H,32,34)/b24-14-.
What are the key properties of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 567.52 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).