6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one

C12H5FN2O4S — CID 174988806

IUPAC6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1OC(=Cc2nccs2)c2c1cc(F)cc2[N+](=O)[O-]
InChIInChI=1S/C12H5FN2O4S/c13-6-3-7-11(8(4-6)15(17)18)9(19-12(7)16)5-10-14-1-2-20-10/h1-5H
InChIKeyRXFJUEFGBDUGQV-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.86
Rot. Bonds2

About 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one

6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one (PubChem CID 174988806) has the molecular formula C12H5FN2O4S and a molecular weight of 292.25 g/mol. Its IUPAC name is 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
PubChem CID174988806
Molecular FormulaC12H5FN2O4S
Molecular Weight292.25 g/mol
Exact Mass292.00
IUPAC Name6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1OC(=Cc2nccs2)c2c1cc(F)cc2[N+](=O)[O-]
InChIInChI=1S/C12H5FN2O4S/c13-6-3-7-11(8(4-6)15(17)18)9(19-12(7)16)5-10-14-1-2-20-10/h1-5H
InChIKeyRXFJUEFGBDUGQV-UHFFFAOYSA-N
XLogP2.86
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
The IUPAC name of 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one (CID 174988806) is 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one.
What is the SMILES notation for 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
The canonical SMILES for 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one is O=C1OC(=Cc2nccs2)c2c1cc(F)cc2[N+](=O)[O-].
What is the InChIKey of 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
The InChIKey is RXFJUEFGBDUGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5FN2O4S/c13-6-3-7-11(8(4-6)15(17)18)9(19-12(7)16)5-10-14-1-2-20-10/h1-5H.
What are the key properties of 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one has a molecular weight of 292.25 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one is sourced from PubChem (CID 174988806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).