[3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate

C13H11FN2O3S — CID 4763495

IUPAC[3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1cs/c(=N\c2ccc(F)cc2)n1C(C)=O
InChIInChI=1S/C13H11FN2O3S/c1-8(17)16-12(19-9(2)18)7-20-13(16)15-11-5-3-10(14)4-6-11/h3-7H,1-2H3/b15-13-
InChIKeyVGXBWKDNZONQQB-SQFISAMPSA-N
MW294.31 g/mol
LogP2.51
Rot. Bonds2

About [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate

[3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate (PubChem CID 4763495) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate.

Molecular Properties

Compound Name[3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate
PubChem CID4763495
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name[3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1cs/c(=N\c2ccc(F)cc2)n1C(C)=O
InChIInChI=1S/C13H11FN2O3S/c1-8(17)16-12(19-9(2)18)7-20-13(16)15-11-5-3-10(14)4-6-11/h3-7H,1-2H3/b15-13-
InChIKeyVGXBWKDNZONQQB-SQFISAMPSA-N
XLogP2.51
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate?
The IUPAC name of [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate (CID 4763495) is [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate.
What is the SMILES notation for [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate?
The canonical SMILES for [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate is CC(=O)Oc1cs/c(=N\c2ccc(F)cc2)n1C(C)=O.
What is the InChIKey of [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate?
The InChIKey is VGXBWKDNZONQQB-SQFISAMPSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-8(17)16-12(19-9(2)18)7-20-13(16)15-11-5-3-10(14)4-6-11/h3-7H,1-2H3/b15-13-.
What are the key properties of [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate?
[3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate has a molecular weight of 294.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl] acetate is sourced from PubChem (CID 4763495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).