N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide

C21H14BrN3O4S — CID 3410125

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H14BrN3O4S/c22-13-9-10-15(14(11-13)21-24-16-5-1-4-8-19(16)30-21)23-20(26)12-29-18-7-3-2-6-17(18)25(27)28/h1-11H,12H2,(H,23,26)
InChIKeySHCMEJANECDWSG-UHFFFAOYSA-N
MW484.33 g/mol
LogP5.65
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide

N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 3410125) has the molecular formula C21H14BrN3O4S and a molecular weight of 484.33 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID3410125
Molecular FormulaC21H14BrN3O4S
Molecular Weight484.33 g/mol
Exact Mass482.99
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H14BrN3O4S/c22-13-9-10-15(14(11-13)21-24-16-5-1-4-8-19(16)30-21)23-20(26)12-29-18-7-3-2-6-17(18)25(27)28/h1-11H,12H2,(H,23,26)
InChIKeySHCMEJANECDWSG-UHFFFAOYSA-N
XLogP5.65
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 55.65
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 N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide 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

N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-(2,5-dibromophenyl)-2-(2-nitrophenoxy)acetamide
CID 39166885
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
CID 5168004
N-(2-chloro-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500579
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043
N-(4-fluoro-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751875
N-(2-hydroxy-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 46663706
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 42999622

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide (CID 3410125) is N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is SHCMEJANECDWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O4S/c22-13-9-10-15(14(11-13)21-24-16-5-1-4-8-19(16)30-21)23-20(26)12-29-18-7-3-2-6-17(18)25(27)28/h1-11H,12H2,(H,23,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide?
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 484.33 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 3410125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).