(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

C22H15F2N3OS — CID 108857281

IUPAC(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(F)cc1F)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H15F2N3OS/c23-16-10-11-19(18(24)12-16)26-14-15(13-25)22(28)27-20-8-4-5-9-21(20)29-17-6-2-1-3-7-17/h1-12,14,26H,(H,27,28)/b15-14-
InChIKeyKDSDVOJAAAZFNQ-PFONDFGASA-N
MW407.45 g/mol
LogP5.57
Rot. Bonds6

About (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857281) has the molecular formula C22H15F2N3OS and a molecular weight of 407.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857281
Molecular FormulaC22H15F2N3OS
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(F)cc1F)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H15F2N3OS/c23-16-10-11-19(18(24)12-16)26-14-15(13-25)22(28)27-20-8-4-5-9-21(20)29-17-6-2-1-3-7-17/h1-12,14,26H,(H,27,28)/b15-14-
InChIKeyKDSDVOJAAAZFNQ-PFONDFGASA-N
XLogP5.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.57
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

(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(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-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843121
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857142

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857281) is (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is N#C/C(=C/Nc1ccc(F)cc1F)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is KDSDVOJAAAZFNQ-PFONDFGASA-N. The full InChI is InChI=1S/C22H15F2N3OS/c23-16-10-11-19(18(24)12-16)26-14-15(13-25)22(28)27-20-8-4-5-9-21(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-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 407.45 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).