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

C12H5FN2O4S — CID 142468658

IUPAC(3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2nccs2)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/b9-5-
InChIKeyRXFJUEFGBDUGQV-UITAMQMPSA-N
MW292.25 g/mol
LogP2.86
Rot. Bonds2

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

(3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one (PubChem CID 142468658) has the molecular formula C12H5FN2O4S and a molecular weight of 292.25 g/mol. Its IUPAC name is (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
PubChem CID142468658
Molecular FormulaC12H5FN2O4S
Molecular Weight292.25 g/mol
Exact Mass292.00
IUPAC Name(3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2nccs2)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/b9-5-
InChIKeyRXFJUEFGBDUGQV-UITAMQMPSA-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'}

Analyze (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one
CID 67354053
2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile
CID 170435535
(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
CID 69098574
2,5-difluoro-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 107121654
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
(3E)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 18444361
2-(2-nitro-5-phenoxyphenyl)-1,3-thiazole
CID 70526678
4-fluoro-2-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 2859566
(4Z)-2-(2-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6307614
(2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one
CID 99770542
2-(2,5-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 107123867
(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one
CID 169090867

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
The IUPAC name of (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one (CID 142468658) is (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
The canonical SMILES for (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one is O=C1O/C(=C\c2nccs2)c2c1cc(F)cc2[N+](=O)[O-].
What is the InChIKey of (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
The InChIKey is RXFJUEFGBDUGQV-UITAMQMPSA-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/b9-5-.
What are the key properties of (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one?
(3Z)-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 (3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one is sourced from PubChem (CID 142468658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).