2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide

C15H12N6O2S — CID 155621202

IUPAC2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide
SMILES[H]/N=C(\N)c1cccc([N+](=O)[O-])c1/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12N6O2S/c16-13(17)8-4-3-6-10(21(22)23)12(8)14(18)20-15-19-9-5-1-2-7-11(9)24-15/h1-7H,(H3,16,17)(H2,18,19,20)
InChIKeyIEMQIVBFOPGZPM-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.53
Rot. Bonds4

About 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide

2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide (PubChem CID 155621202) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide.

Molecular Properties

Compound Name2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide
PubChem CID155621202
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide
SMILES[H]/N=C(\N)c1cccc([N+](=O)[O-])c1/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12N6O2S/c16-13(17)8-4-3-6-10(21(22)23)12(8)14(18)20-15-19-9-5-1-2-7-11(9)24-15/h1-7H,(H3,16,17)(H2,18,19,20)
InChIKeyIEMQIVBFOPGZPM-UHFFFAOYSA-N
XLogP2.53
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide 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-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide
CID 155621201
2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide
CID 155621182
2-nitrobenzenecarboximidamide;hydrochloride
CID 21271815
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43439407
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769
(4-nitro-1,3-benzothiazol-2-yl)diazene
CID 173273072
2-(2-nitrophenoxy)pyridine-3-carboximidamide
CID 54915747
N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
CID 18110615
2-(2-nitrophenoxy)pyridine-3-carboximidamide;hydrochloride
CID 82240737

Frequently Asked Questions

What is the IUPAC name of 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide?
The IUPAC name of 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide (CID 155621202) is 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide.
What is the SMILES notation for 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide?
The canonical SMILES for 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide is [H]/N=C(\N)c1cccc([N+](=O)[O-])c1/C(N)=N/c1nc2ccccc2s1.
What is the InChIKey of 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide?
The InChIKey is IEMQIVBFOPGZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c16-13(17)8-4-3-6-10(21(22)23)12(8)14(18)20-15-19-9-5-1-2-7-11(9)24-15/h1-7H,(H3,16,17)(H2,18,19,20).
What are the key properties of 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide?
2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide has a molecular weight of 340.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide is sourced from PubChem (CID 155621202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).