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

C12H6FN3O4S — CID 142468654

IUPAC6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one
SMILESO=C1OC(N=Cc2nccs2)c2c1cc(F)cc2[N+](=O)[O-]
InChIInChI=1S/C12H6FN3O4S/c13-6-3-7-10(8(4-6)16(18)19)11(20-12(7)17)15-5-9-14-1-2-21-9/h1-5,11H
InChIKeyDQYNDIHGBJXPJI-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.48
Rot. Bonds3

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

6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one (PubChem CID 142468654) has the molecular formula C12H6FN3O4S and a molecular weight of 307.26 g/mol. Its IUPAC name is 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one
PubChem CID142468654
Molecular FormulaC12H6FN3O4S
Molecular Weight307.26 g/mol
Exact Mass307.01
IUPAC Name6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one
SMILESO=C1OC(N=Cc2nccs2)c2c1cc(F)cc2[N+](=O)[O-]
InChIInChI=1S/C12H6FN3O4S/c13-6-3-7-10(8(4-6)16(18)19)11(20-12(7)17)15-5-9-14-1-2-21-9/h1-5,11H
InChIKeyDQYNDIHGBJXPJI-UHFFFAOYSA-N
XLogP2.48
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-ylmethylideneamino)-3H-2-benzofuran-1-one?
The IUPAC name of 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one (CID 142468654) is 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one is O=C1OC(N=Cc2nccs2)c2c1cc(F)cc2[N+](=O)[O-].
What is the InChIKey of 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one?
The InChIKey is DQYNDIHGBJXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3O4S/c13-6-3-7-10(8(4-6)16(18)19)11(20-12(7)17)15-5-9-14-1-2-21-9/h1-5,11H.
What are the key properties of 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one?
6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one has a molecular weight of 307.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 142468654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).