(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide

C19H10Cl2FN3OS — CID 27718232

IUPAC(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESN#C/C(=C\c1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H10Cl2FN3OS/c20-13-3-6-17(16(21)8-13)25-18(26)12(9-23)7-15-10-27-19(24-15)11-1-4-14(22)5-2-11/h1-8,10H,(H,25,26)/b12-7+
InChIKeyCXYTYPDKCDOMEN-KPKJPENVSA-N
MW418.28 g/mol
LogP5.80
Rot. Bonds4

About (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide

(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide (PubChem CID 27718232) has the molecular formula C19H10Cl2FN3OS and a molecular weight of 418.28 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
PubChem CID27718232
Molecular FormulaC19H10Cl2FN3OS
Molecular Weight418.28 g/mol
Exact Mass416.99
IUPAC Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESN#C/C(=C\c1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H10Cl2FN3OS/c20-13-3-6-17(16(21)8-13)25-18(26)12(9-23)7-15-10-27-19(24-15)11-1-4-14(22)5-2-11/h1-8,10H,(H,25,26)/b12-7+
InChIKeyCXYTYPDKCDOMEN-KPKJPENVSA-N
XLogP5.80
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.80
H-Bond Donors ≤ 51
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

(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 76862577
(E)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 27718484
2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 75268695
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 18280514
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495232
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 8865009
2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 76862543
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 78784199
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108829065
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide (CID 27718232) is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide is N#C/C(=C\c1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The InChIKey is CXYTYPDKCDOMEN-KPKJPENVSA-N. The full InChI is InChI=1S/C19H10Cl2FN3OS/c20-13-3-6-17(16(21)8-13)25-18(26)12(9-23)7-15-10-27-19(24-15)11-1-4-14(22)5-2-11/h1-8,10H,(H,25,26)/b12-7+.
What are the key properties of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide has a molecular weight of 418.28 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide is sourced from PubChem (CID 27718232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).