(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

C23H19N3O2S — CID 108857132

IUPAC(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C23H19N3O2S/c1-16-11-12-21(27)20(13-16)25-15-17(14-24)23(28)26-19-9-5-6-10-22(19)29-18-7-3-2-4-8-18/h2-13,15,25,27H,1H3,(H,26,28)/b17-15-
InChIKeyPSNBJRKACVHIQT-ICFOKQHNSA-N
MW401.49 g/mol
LogP5.31
Rot. Bonds6

About (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857132) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857132
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C23H19N3O2S/c1-16-11-12-21(27)20(13-16)25-15-17(14-24)23(28)26-19-9-5-6-10-22(19)29-18-7-3-2-4-8-18/h2-13,15,25,27H,1H3,(H,26,28)/b17-15-
InChIKeyPSNBJRKACVHIQT-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857142
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857132) is (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is Cc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)c1.
What is the InChIKey of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is PSNBJRKACVHIQT-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16-11-12-21(27)20(13-16)25-15-17(14-24)23(28)26-19-9-5-6-10-22(19)29-18-7-3-2-4-8-18/h2-13,15,25,27H,1H3,(H,26,28)/b17-15-.
What are the key properties of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)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-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).