2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide

C17H16BrN3O4S — CID 19234250

IUPAC2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.CCOc1cccc2sc(NCC(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H15N3O4S.BrH/c1-2-24-14-4-3-5-15-16(14)19-17(25-15)18-10-13(21)11-6-8-12(9-7-11)20(22)23;/h3-9H,2,10H2,1H3,(H,18,19);1H
InChIKeyXOTSMLIAORTVPT-UHFFFAOYSA-N
MW438.30 g/mol
LogP4.48
Rot. Bonds7

About 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide

2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide (PubChem CID 19234250) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide
PubChem CID19234250
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.CCOc1cccc2sc(NCC(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H15N3O4S.BrH/c1-2-24-14-4-3-5-15-16(14)19-17(25-15)18-10-13(21)11-6-8-12(9-7-11)20(22)23;/h3-9H,2,10H2,1H3,(H,18,19);1H
InChIKeyXOTSMLIAORTVPT-UHFFFAOYSA-N
XLogP4.48
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide 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-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide
CID 19234240
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone
CID 19214437
1-(2,4-dimethylphenyl)-2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 19214458
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372
4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 19214358
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 7202719
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43952137
2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
CID 110825014
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343770
1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide
CID 19234227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide (CID 19234250) is 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide is Br.CCOc1cccc2sc(NCC(=O)c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide?
The InChIKey is XOTSMLIAORTVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S.BrH/c1-2-24-14-4-3-5-15-16(14)19-17(25-15)18-10-13(21)11-6-8-12(9-7-11)20(22)23;/h3-9H,2,10H2,1H3,(H,18,19);1H.
What are the key properties of 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide?
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide has a molecular weight of 438.30 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 19234250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).