(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

C22H16N4O3S — CID 108816533

IUPAC(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O3S/c23-14-16(22(27)25-18-10-4-6-12-20(18)26(28)29)15-24-19-11-5-7-13-21(19)30-17-8-2-1-3-9-17/h1-13,15,24H,(H,25,27)/b16-15-
InChIKeyNPCWSQGLHSTGNP-NXVVXOECSA-N
MW416.46 g/mol
LogP5.20
Rot. Bonds7

About (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (PubChem CID 108816533) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
PubChem CID108816533
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O3S/c23-14-16(22(27)25-18-10-4-6-12-20(18)26(28)29)15-24-19-11-5-7-13-21(19)30-17-8-2-1-3-9-17/h1-13,15,24H,(H,25,27)/b16-15-
InChIKeyNPCWSQGLHSTGNP-NXVVXOECSA-N
XLogP5.20
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (CID 108816533) is (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is N#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The InChIKey is NPCWSQGLHSTGNP-NXVVXOECSA-N. The full InChI is InChI=1S/C22H16N4O3S/c23-14-16(22(27)25-18-10-4-6-12-20(18)26(28)29)15-24-19-11-5-7-13-21(19)30-17-8-2-1-3-9-17/h1-13,15,24H,(H,25,27)/b16-15-.
What are the key properties of (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide has a molecular weight of 416.46 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108816533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).