N-(2-nitrophenyl)-1,3-benzothiazol-6-amine

C13H9N3O2S — CID 112840854

IUPACN-(2-nitrophenyl)-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C13H9N3O2S/c17-16(18)12-4-2-1-3-10(12)15-9-5-6-11-13(7-9)19-8-14-11/h1-8,15H
InChIKeyQBFDTMBLTDQUQX-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.95
Rot. Bonds3

About N-(2-nitrophenyl)-1,3-benzothiazol-6-amine

N-(2-nitrophenyl)-1,3-benzothiazol-6-amine (PubChem CID 112840854) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is N-(2-nitrophenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(2-nitrophenyl)-1,3-benzothiazol-6-amine
PubChem CID112840854
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC NameN-(2-nitrophenyl)-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C13H9N3O2S/c17-16(18)12-4-2-1-3-10(12)15-9-5-6-11-13(7-9)19-8-14-11/h1-8,15H
InChIKeyQBFDTMBLTDQUQX-UHFFFAOYSA-N
XLogP3.95
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.95
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 N-(2-nitrophenyl)-1,3-benzothiazol-6-amine 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-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837
4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 112840855
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
2-bromo-N-(2-nitrophenyl)pyridin-4-amine
CID 151479059
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
CID 107802773
N-(2-nitrophenyl)pyridin-4-amine
CID 2784609
4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
CID 52940995
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
6-bromo-1,3-benzothiazole;nitrobenzene
CID 160916234
2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
CID 107806301

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(2-nitrophenyl)-1,3-benzothiazol-6-amine (CID 112840854) is N-(2-nitrophenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(2-nitrophenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(2-nitrophenyl)-1,3-benzothiazol-6-amine is O=[N+]([O-])c1ccccc1Nc1ccc2ncsc2c1.
What is the InChIKey of N-(2-nitrophenyl)-1,3-benzothiazol-6-amine?
The InChIKey is QBFDTMBLTDQUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-16(18)12-4-2-1-3-10(12)15-9-5-6-11-13(7-9)19-8-14-11/h1-8,15H.
What are the key properties of N-(2-nitrophenyl)-1,3-benzothiazol-6-amine?
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine has a molecular weight of 271.30 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 112840854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).