2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

C12H10FN3O3S — CID 63823726

IUPAC2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cscn1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H10FN3O3S/c13-11-2-1-9(16(18)19)5-10(11)12(17)14-4-3-8-6-20-7-15-8/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyPGCAXCOXZGBCST-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.16
Rot. Bonds5

About 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide (PubChem CID 63823726) has the molecular formula C12H10FN3O3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
PubChem CID63823726
Molecular FormulaC12H10FN3O3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cscn1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H10FN3O3S/c13-11-2-1-9(16(18)19)5-10(11)12(17)14-4-3-8-6-20-7-15-8/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyPGCAXCOXZGBCST-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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Related Compounds

2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 103809575
4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 75426013
2-fluoro-5-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 60902986
3-amino-2,6-difluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 79773105
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
2-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346153
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
4-amino-3-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63831827
3-fluoro-2-(methylamino)-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63824200
2-chloro-6-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 110284893
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
The IUPAC name of 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide (CID 63823726) is 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
The canonical SMILES for 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide is O=C(NCCc1cscn1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
The InChIKey is PGCAXCOXZGBCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c13-11-2-1-9(16(18)19)5-10(11)12(17)14-4-3-8-6-20-7-15-8/h1-2,5-7H,3-4H2,(H,14,17).
What are the key properties of 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide?
2-fluoro-5-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 2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 63823726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).