(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

C23H19N3O2S — CID 108843289

IUPAC(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C23H19N3O2S/c1-16-13-18(27)11-12-20(16)26-23(28)17(14-24)15-25-21-9-5-6-10-22(21)29-19-7-3-2-4-8-19/h2-13,15,25,27H,1H3,(H,26,28)/b17-15-
InChIKeyQWTABDSYLCWVFX-ICFOKQHNSA-N
MW401.49 g/mol
LogP5.31
Rot. Bonds6

About (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (PubChem CID 108843289) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
PubChem CID108843289
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C23H19N3O2S/c1-16-13-18(27)11-12-20(16)26-23(28)17(14-24)15-25-21-9-5-6-10-22(21)29-19-7-3-2-4-8-19/h2-13,15,25,27H,1H3,(H,26,28)/b17-15-
InChIKeyQWTABDSYLCWVFX-ICFOKQHNSA-N
XLogP5.31
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108843394
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-3-(4-anilinoanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843368
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857142
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (CID 108843289) is (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is Cc1cc(O)ccc1NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The InChIKey is QWTABDSYLCWVFX-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16-13-18(27)11-12-20(16)26-23(28)17(14-24)15-25-21-9-5-6-10-22(21)29-19-7-3-2-4-8-19/h2-13,15,25,27H,1H3,(H,26,28)/b17-15-.
What are the key properties of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide has a molecular weight of 401.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108843289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).