N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

C22H19FN2O2S — CID 9448432

IUPACN-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc(C)cc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H19FN2O2S/c1-14-8-10-18(15(2)12-14)21(27)11-9-17-13-28-22(24-17)25(16(3)26)20-7-5-4-6-19(20)23/h4-13H,1-3H3/b11-9+
InChIKeyAZIZXCZNAGMOPN-PKNBQFBNSA-N
MW394.47 g/mol
LogP5.48
Rot. Bonds5

About N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 9448432) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID9448432
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC NameN-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc(C)cc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H19FN2O2S/c1-14-8-10-18(15(2)12-14)21(27)11-9-17-13-28-22(24-17)25(16(3)26)20-7-5-4-6-19(20)23/h4-13H,1-3H3/b11-9+
InChIKeyAZIZXCZNAGMOPN-PKNBQFBNSA-N
XLogP5.48
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.48
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-(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-(2,5-dimethylphenyl)-N-ethylprop-2-enamide
CID 55592877
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8832993
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
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide
CID 60575442
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859935
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-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687423
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 9448432) is N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is CC(=O)N(c1nc(/C=C/C(=O)c2ccc(C)cc2C)cs1)c1ccccc1F.
What is the InChIKey of N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is AZIZXCZNAGMOPN-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-14-8-10-18(15(2)12-14)21(27)11-9-17-13-28-22(24-17)25(16(3)26)20-7-5-4-6-19(20)23/h4-13H,1-3H3/b11-9+.
What are the key properties of N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 394.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 9448432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).