N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide

C36H26ClN3O3S2 — CID 22193246

IUPACN-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C36H26ClN3O3S2/c37-28-13-5-4-12-25(28)22-29(39-35(42)24-10-2-1-3-11-24)36(43)38-26-18-20-27(21-19-26)44-23-34(41)40-30-14-6-8-16-32(30)45-33-17-9-7-15-31(33)40/h1-22H,23H2,(H,38,43)(H,39,42)/b29-22-
InChIKeyUCFUMEQKMHVTIK-IADYIPOJSA-N
MW648.21 g/mol
LogP8.67
Rot. Bonds8

About N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22193246) has the molecular formula C36H26ClN3O3S2 and a molecular weight of 648.21 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID22193246
Molecular FormulaC36H26ClN3O3S2
Molecular Weight648.21 g/mol
Exact Mass647.11
IUPAC NameN-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C36H26ClN3O3S2/c37-28-13-5-4-12-25(28)22-29(39-35(42)24-10-2-1-3-11-24)36(43)38-26-18-20-27(21-19-26)44-23-34(41)40-30-14-6-8-16-32(30)45-33-17-9-7-15-31(33)40/h1-22H,23H2,(H,38,43)(H,39,42)/b29-22-
InChIKeyUCFUMEQKMHVTIK-IADYIPOJSA-N
XLogP8.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.21
LogP ≤ 58.67
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-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19059419
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301776
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384025
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783221
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384037
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783795
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783217
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191362
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193488
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784127

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22193246) is N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is UCFUMEQKMHVTIK-IADYIPOJSA-N. The full InChI is InChI=1S/C36H26ClN3O3S2/c37-28-13-5-4-12-25(28)22-29(39-35(42)24-10-2-1-3-11-24)36(43)38-26-18-20-27(21-19-26)44-23-34(41)40-30-14-6-8-16-32(30)45-33-17-9-7-15-31(33)40/h1-22H,23H2,(H,38,43)(H,39,42)/b29-22-.
What are the key properties of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 648.21 g/mol, XLogP of 8.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).