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

C12H9F2N3O3S — CID 104699379

IUPAC2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H9F2N3O3S/c13-8-6-10(17(19)20)9(14)5-7(8)12(18)16-2-1-11-15-3-4-21-11/h3-6H,1-2H2,(H,16,18)
InChIKeyVGCHRRBLJGWXGB-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.30
Rot. Bonds5

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

2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 104699379) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.29 g/mol. Its IUPAC name is 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID104699379
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.29 g/mol
Exact Mass313.03
IUPAC Name2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H9F2N3O3S/c13-8-6-10(17(19)20)9(14)5-7(8)12(18)16-2-1-11-15-3-4-21-11/h3-6H,1-2H2,(H,16,18)
InChIKeyVGCHRRBLJGWXGB-UHFFFAOYSA-N
XLogP2.30
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.30
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'}

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

2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103740642
2,5-difluoro-4-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 115736037
2,4-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49356336
2-fluoro-5-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107029530
2-amino-5-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 63238947
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
3-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
CID 110474816
3-bromo-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103707187
2,5-difluoro-4-nitro-N-pyridin-4-ylbenzamide
CID 115736086

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 104699379) is 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is O=C(NCCc1nccs1)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is VGCHRRBLJGWXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c13-8-6-10(17(19)20)9(14)5-7(8)12(18)16-2-1-11-15-3-4-21-11/h3-6H,1-2H2,(H,16,18).
What are the key properties of 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 313.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 104699379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).