2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline

C13H8ClN3O2S — CID 43306317

IUPAC2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1-c1nc2cccc(Cl)c2s1
InChIInChI=1S/C13H8ClN3O2S/c14-9-2-1-3-11-12(9)20-13(16-11)8-6-7(17(18)19)4-5-10(8)15/h1-6H,15H2
InChIKeyMQKGMLGBABJAEK-UHFFFAOYSA-N
MW305.75 g/mol
LogP4.11
Rot. Bonds2

About 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline

2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline (PubChem CID 43306317) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
PubChem CID43306317
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1-c1nc2cccc(Cl)c2s1
InChIInChI=1S/C13H8ClN3O2S/c14-9-2-1-3-11-12(9)20-13(16-11)8-6-7(17(18)19)4-5-10(8)15/h1-6H,15H2
InChIKeyMQKGMLGBABJAEK-UHFFFAOYSA-N
XLogP4.11
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline 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

4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 60835566
5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
CID 65335840
2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 70039992
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
CID 19930351
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
1-chloro-6-nitronaphthalene
CID 25003184
2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
CID 63110987
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
2-(2-chloro-6-fluorophenyl)-1,3-benzothiazol-7-amine
CID 95482954
2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
CID 19930358
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965126
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
The IUPAC name of 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline (CID 43306317) is 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
The canonical SMILES for 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1-c1nc2cccc(Cl)c2s1.
What is the InChIKey of 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
The InChIKey is MQKGMLGBABJAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c14-9-2-1-3-11-12(9)20-13(16-11)8-6-7(17(18)19)4-5-10(8)15/h1-6H,15H2.
What are the key properties of 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline has a molecular weight of 305.75 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline is sourced from PubChem (CID 43306317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).