(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide

C24H24FN3O2S — CID 55592877

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1cc(C)ccc1C
InChIInChI=1S/C24H24FN3O2S/c1-5-27(22-14-16(2)10-11-17(22)3)23(30)13-12-19-15-31-24(26-19)28(18(4)29)21-9-7-6-8-20(21)25/h6-15H,5H2,1-4H3/b13-12+
InChIKeyCQGRWDKISRQFQV-OUKQBFOZSA-N
MW437.54 g/mol
LogP5.65
Rot. Bonds6

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide (PubChem CID 55592877) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide
PubChem CID55592877
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1cc(C)ccc1C
InChIInChI=1S/C24H24FN3O2S/c1-5-27(22-14-16(2)10-11-17(22)3)23(30)13-12-19-15-31-24(26-19)28(18(4)29)21-9-7-6-8-20(21)25/h6-15H,5H2,1-4H3/b13-12+
InChIKeyCQGRWDKISRQFQV-OUKQBFOZSA-N
XLogP5.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9448432
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide
CID 60575442
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 55661910
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 76859193
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74595339
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 29454013
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859935
ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 36860768

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide (CID 55592877) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide is CCN(C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1cc(C)ccc1C.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide?
The InChIKey is CQGRWDKISRQFQV-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-5-27(22-14-16(2)10-11-17(22)3)23(30)13-12-19-15-31-24(26-19)28(18(4)29)21-9-7-6-8-20(21)25/h6-15H,5H2,1-4H3/b13-12+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide has a molecular weight of 437.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide is sourced from PubChem (CID 55592877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).