2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide

C15H12N6O2S — CID 155621201

IUPAC2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide
SMILES[H]/N=C(\N)c1ccc([N+](=O)[O-])cc1/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12N6O2S/c16-13(17)9-6-5-8(21(22)23)7-10(9)14(18)20-15-19-11-3-1-2-4-12(11)24-15/h1-7H,(H3,16,17)(H2,18,19,20)
InChIKeyYGJSOICJNPAOCR-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.53
Rot. Bonds4

About 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide

2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide (PubChem CID 155621201) 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)-4-nitrobenzene-1,2-dicarboximidamide.

Molecular Properties

Compound Name2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide
PubChem CID155621201
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide
SMILES[H]/N=C(\N)c1ccc([N+](=O)[O-])cc1/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12N6O2S/c16-13(17)9-6-5-8(21(22)23)7-10(9)14(18)20-15-19-11-3-1-2-4-12(11)24-15/h1-7H,(H3,16,17)(H2,18,19,20)
InChIKeyYGJSOICJNPAOCR-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'}

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Related Compounds

2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide
CID 155621202
2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide
CID 155621182
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 9278993
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene
CID 170920970
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121

Frequently Asked Questions

What is the IUPAC name of 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide?
The IUPAC name of 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide (CID 155621201) is 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide.
What is the SMILES notation for 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide?
The canonical SMILES for 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide is [H]/N=C(\N)c1ccc([N+](=O)[O-])cc1/C(N)=N/c1nc2ccccc2s1.
What is the InChIKey of 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide?
The InChIKey is YGJSOICJNPAOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c16-13(17)9-6-5-8(21(22)23)7-10(9)14(18)20-15-19-11-3-1-2-4-12(11)24-15/h1-7H,(H3,16,17)(H2,18,19,20).
What are the key properties of 2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide?
2-N'-(1,3-benzothiazol-2-yl)-4-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)-4-nitrobenzene-1,2-dicarboximidamide is sourced from PubChem (CID 155621201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).