4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

C12H10FN3O3S — CID 75426013

IUPAC4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cscn1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10FN3O3S/c13-8-1-2-10(11(5-8)16(18)19)12(17)14-4-3-9-6-20-7-15-9/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyOWBYMVVLYNQMOI-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.16
Rot. Bonds5

About 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide (PubChem CID 75426013) has the molecular formula C12H10FN3O3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
PubChem CID75426013
Molecular FormulaC12H10FN3O3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cscn1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10FN3O3S/c13-8-1-2-10(11(5-8)16(18)19)12(17)14-4-3-9-6-20-7-15-9/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyOWBYMVVLYNQMOI-UHFFFAOYSA-N
XLogP2.16
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
The IUPAC name of 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide (CID 75426013) is 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
The canonical SMILES for 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide is O=C(NCCc1cscn1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
The InChIKey is OWBYMVVLYNQMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c13-8-1-2-10(11(5-8)16(18)19)12(17)14-4-3-9-6-20-7-15-9/h1-2,5-7H,3-4H2,(H,14,17).
What are the key properties of 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide has a molecular weight of 295.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 75426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).