3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid

C14H11FN2O3S — CID 3852304

IUPAC3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1nc(C=CC(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20)
InChIKeyFHDDGPTUSASJCA-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.06
Rot. Bonds4

About 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 3852304) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID3852304
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1nc(C=CC(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20)
InChIKeyFHDDGPTUSASJCA-UHFFFAOYSA-N
XLogP3.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
CID 55589046
N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9448432
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794456
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-(2-phenoxyethyl)prop-2-enamide
CID 78771834
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide
CID 55592877

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 3852304) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid is CC(=O)N(c1nc(C=CC(=O)O)cs1)c1ccccc1F.
What is the InChIKey of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is FHDDGPTUSASJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20).
What are the key properties of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 3852304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).