(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

C22H15Cl2N3OS — CID 108821753

IUPAC(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3OS/c23-18-11-10-16(12-19(18)24)27-22(28)15(13-25)14-26-20-8-4-5-9-21(20)29-17-6-2-1-3-7-17/h1-12,14,26H,(H,27,28)/b15-14-
InChIKeyPRBKKYXVXFKQIN-PFONDFGASA-N
MW440.36 g/mol
LogP6.60
Rot. Bonds6

About (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (PubChem CID 108821753) has the molecular formula C22H15Cl2N3OS and a molecular weight of 440.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
PubChem CID108821753
Molecular FormulaC22H15Cl2N3OS
Molecular Weight440.36 g/mol
Exact Mass439.03
IUPAC Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3OS/c23-18-11-10-16(12-19(18)24)27-22(28)15(13-25)14-26-20-8-4-5-9-21(20)29-17-6-2-1-3-7-17/h1-12,14,26H,(H,27,28)/b15-14-
InChIKeyPRBKKYXVXFKQIN-PFONDFGASA-N
XLogP6.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(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)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(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
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (CID 108821753) is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is N#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The InChIKey is PRBKKYXVXFKQIN-PFONDFGASA-N. The full InChI is InChI=1S/C22H15Cl2N3OS/c23-18-11-10-16(12-19(18)24)27-22(28)15(13-25)14-26-20-8-4-5-9-21(20)29-17-6-2-1-3-7-17/h1-12,14,26H,(H,27,28)/b15-14-.
What are the key properties of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide has a molecular weight of 440.36 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108821753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).