N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H28N4O5S — CID 22193268

IUPACN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N(c2ccccc2)c2ccccc2)cc1)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
InChIInChI=1S/C36H28N4O5S/c41-34(39(29-15-6-2-7-16-29)30-17-8-3-9-18-30)25-46-31-22-20-28(21-23-31)37-36(43)32(38-35(42)26-12-4-1-5-13-26)24-27-14-10-11-19-33(27)40(44)45/h1-24H,25H2,(H,37,43)(H,38,42)/b32-24-
InChIKeyOOLTVWVIFKBNPD-TZHWMEPESA-N
MW628.71 g/mol
LogP7.46
Rot. Bonds11

About N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22193268) has the molecular formula C36H28N4O5S and a molecular weight of 628.71 g/mol. Its IUPAC name is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID22193268
Molecular FormulaC36H28N4O5S
Molecular Weight628.71 g/mol
Exact Mass628.18
IUPAC NameN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N(c2ccccc2)c2ccccc2)cc1)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
InChIInChI=1S/C36H28N4O5S/c41-34(39(29-15-6-2-7-16-29)30-17-8-3-9-18-30)25-46-31-22-20-28(21-23-31)37-36(43)32(38-35(42)26-12-4-1-5-13-26)24-27-14-10-11-19-33(27)40(44)45/h1-24H,25H2,(H,37,43)(H,38,42)/b32-24-
InChIKeyOOLTVWVIFKBNPD-TZHWMEPESA-N
XLogP7.46
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384676
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783258
ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 22783843
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384668
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384677
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384617
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22193408
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713705
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384674
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384644
N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191538
N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300618

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22193268) is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)N(c2ccccc2)c2ccccc2)cc1)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is OOLTVWVIFKBNPD-TZHWMEPESA-N. The full InChI is InChI=1S/C36H28N4O5S/c41-34(39(29-15-6-2-7-16-29)30-17-8-3-9-18-30)25-46-31-22-20-28(21-23-31)37-36(43)32(38-35(42)26-12-4-1-5-13-26)24-27-14-10-11-19-33(27)40(44)45/h1-24H,25H2,(H,37,43)(H,38,42)/b32-24-.
What are the key properties of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 628.71 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).