(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide

C22H19BrFN3O2S — CID 60575442

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)N(C)c2ccc(Br)cc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H19BrFN3O2S/c1-14-12-16(23)8-10-19(14)26(3)21(29)11-9-17-13-30-22(25-17)27(15(2)28)20-7-5-4-6-18(20)24/h4-13H,1-3H3/b11-9+
InChIKeyTYXQLSHQKNJGHL-PKNBQFBNSA-N
MW488.38 g/mol
LogP5.71
Rot. Bonds5

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide (PubChem CID 60575442) has the molecular formula C22H19BrFN3O2S and a molecular weight of 488.38 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide
PubChem CID60575442
Molecular FormulaC22H19BrFN3O2S
Molecular Weight488.38 g/mol
Exact Mass487.04
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)N(C)c2ccc(Br)cc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H19BrFN3O2S/c1-14-12-16(23)8-10-19(14)26(3)21(29)11-9-17-13-30-22(25-17)27(15(2)28)20-7-5-4-6-18(20)24/h4-13H,1-3H3/b11-9+
InChIKeyTYXQLSHQKNJGHL-PKNBQFBNSA-N
XLogP5.71
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.71
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

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-(2,5-dimethylphenyl)-N-ethylprop-2-enamide
CID 55592877
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 76859193
N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9448432
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-bromophenyl)prop-2-enamide
CID 26536780
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
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 39142226
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
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 55661910

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide (CID 60575442) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)N(C)c2ccc(Br)cc2C)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide?
The InChIKey is TYXQLSHQKNJGHL-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H19BrFN3O2S/c1-14-12-16(23)8-10-19(14)26(3)21(29)11-9-17-13-30-22(25-17)27(15(2)28)20-7-5-4-6-18(20)24/h4-13H,1-3H3/b11-9+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide has a molecular weight of 488.38 g/mol, XLogP of 5.71, 5 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-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 60575442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).