3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C18H14BrN3O4S — CID 2233229

IUPAC3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Br
InChIInChI=1S/C18H14BrN3O4S/c1-2-26-16-7-6-12(9-14(16)19)17(23)21-18-20-15(10-27-18)11-4-3-5-13(8-11)22(24)25/h3-10H,2H2,1H3,(H,20,21,23)
InChIKeyDSGWVPCYKJJHBR-UHFFFAOYSA-N
MW448.30 g/mol
LogP5.13
Rot. Bonds6

About 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2233229) has the molecular formula C18H14BrN3O4S and a molecular weight of 448.30 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID2233229
Molecular FormulaC18H14BrN3O4S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Br
InChIInChI=1S/C18H14BrN3O4S/c1-2-26-16-7-6-12(9-14(16)19)17(23)21-18-20-15(10-27-18)11-4-3-5-13(8-11)22(24)25/h3-10H,2H2,1H3,(H,20,21,23)
InChIKeyDSGWVPCYKJJHBR-UHFFFAOYSA-N
XLogP5.13
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 55.13
H-Bond Donors ≤ 51
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 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]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

3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
CID 2282880
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 19195103
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 2233229) is 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is CCOc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is DSGWVPCYKJJHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4S/c1-2-26-16-7-6-12(9-14(16)19)17(23)21-18-20-15(10-27-18)11-4-3-5-13(8-11)22(24)25/h3-10H,2H2,1H3,(H,20,21,23).
What are the key properties of 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 448.30 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2233229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).