(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C20H14F2N4O3S — CID 31578039

IUPAC(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C(\C#N)C(=O)NCc2ccco2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C20H14F2N4O3S/c1-12(27)26(18-5-4-14(21)8-17(18)22)20-25-15(11-30-20)7-13(9-23)19(28)24-10-16-3-2-6-29-16/h2-8,11H,10H2,1H3,(H,24,28)/b13-7+
InChIKeyIWXCTDIAQPDICF-NTUHNPAUSA-N
MW428.42 g/mol
LogP3.92
Rot. Bonds6

About (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 31578039) has the molecular formula C20H14F2N4O3S and a molecular weight of 428.42 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID31578039
Molecular FormulaC20H14F2N4O3S
Molecular Weight428.42 g/mol
Exact Mass428.08
IUPAC Name(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C(\C#N)C(=O)NCc2ccco2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C20H14F2N4O3S/c1-12(27)26(18-5-4-14(21)8-17(18)22)20-25-15(11-30-20)7-13(9-23)19(28)24-10-16-3-2-6-29-16/h2-8,11H,10H2,1H3,(H,24,28)/b13-7+
InChIKeyIWXCTDIAQPDICF-NTUHNPAUSA-N
XLogP3.92
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 26465088
(E)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 27718484
N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 24508764
N-(2,4-difluorophenyl)-N-[4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 9059425
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 7480967
(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid
CID 24508777
2-cyano-N-(furan-2-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 2876439
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086
2-cyano-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 789481
(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 98477799

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 31578039) is (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is CC(=O)N(c1nc(/C=C(\C#N)C(=O)NCc2ccco2)cs1)c1ccc(F)cc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is IWXCTDIAQPDICF-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H14F2N4O3S/c1-12(27)26(18-5-4-14(21)8-17(18)22)20-25-15(11-30-20)7-13(9-23)19(28)24-10-16-3-2-6-29-16/h2-8,11H,10H2,1H3,(H,24,28)/b13-7+.
What are the key properties of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 428.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 31578039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).