1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine

C17H17N6S+ — CID 57166233

IUPAC1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine
SMILESCn1c(=NN=Nc2sc3ccccc3[n+]2C)n(C)c2ccccc21
InChIInChI=1S/C17H17N6S/c1-21-12-8-4-5-9-13(12)22(2)16(21)18-20-19-17-23(3)14-10-6-7-11-15(14)24-17/h4-11H,1-3H3/q+1
InChIKeyOYHDXECSLDKRIP-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.16
Rot. Bonds2

About 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine

1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine (PubChem CID 57166233) has the molecular formula C17H17N6S+ and a molecular weight of 337.43 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine
PubChem CID57166233
Molecular FormulaC17H17N6S+
Molecular Weight337.43 g/mol
Exact Mass337.12
IUPAC Name1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine
SMILESCn1c(=NN=Nc2sc3ccccc3[n+]2C)n(C)c2ccccc21
InChIInChI=1S/C17H17N6S/c1-21-12-8-4-5-9-13(12)22(2)16(21)18-20-19-17-23(3)14-10-6-7-11-15(14)24-17/h4-11H,1-3H3/q+1
InChIKeyOYHDXECSLDKRIP-UHFFFAOYSA-N
XLogP3.16
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine?
The IUPAC name of 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine (CID 57166233) is 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine.
What is the SMILES notation for 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine?
The canonical SMILES for 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine is Cn1c(=NN=Nc2sc3ccccc3[n+]2C)n(C)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine?
The InChIKey is OYHDXECSLDKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N6S/c1-21-12-8-4-5-9-13(12)22(2)16(21)18-20-19-17-23(3)14-10-6-7-11-15(14)24-17/h4-11H,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine?
1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine has a molecular weight of 337.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine is sourced from PubChem (CID 57166233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).