N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide

C22H16N6S — CID 135602566

IUPACN-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
SMILESC(=N/N/C(=N\c1ccccc1)c1nc2ccccc2[nH]1)\c1nc2ccccc2s1
InChIInChI=1S/C22H16N6S/c1-2-8-15(9-3-1)24-22(21-26-16-10-4-5-11-17(16)27-21)28-23-14-20-25-18-12-6-7-13-19(18)29-20/h1-14H,(H,24,28)(H,26,27)/b23-14+
InChIKeyXVJYOVNXPWBPLA-OEAKJJBVSA-N
MW396.48 g/mol
LogP4.87
Rot. Bonds4

About N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide

N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide (PubChem CID 135602566) has the molecular formula C22H16N6S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
PubChem CID135602566
Molecular FormulaC22H16N6S
Molecular Weight396.48 g/mol
Exact Mass396.12
IUPAC NameN-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
SMILESC(=N/N/C(=N\c1ccccc1)c1nc2ccccc2[nH]1)\c1nc2ccccc2s1
InChIInChI=1S/C22H16N6S/c1-2-8-15(9-3-1)24-22(21-26-16-10-4-5-11-17(16)27-21)28-23-14-20-25-18-12-6-7-13-19(18)29-20/h1-14H,(H,24,28)(H,26,27)/b23-14+
InChIKeyXVJYOVNXPWBPLA-OEAKJJBVSA-N
XLogP4.87
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230876
N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602538
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230324
N-[(4-hydroxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230869
N-[(4-butoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230333
N-[(Z)-(2-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 135659542
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135659530
N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide
CID 5231004
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230861
N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-5-chloro-2-hydroxybenzamide
CID 162738361

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The IUPAC name of N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide (CID 135602566) is N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide.
What is the SMILES notation for N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The canonical SMILES for N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide is C(=N/N/C(=N\c1ccccc1)c1nc2ccccc2[nH]1)\c1nc2ccccc2s1.
What is the InChIKey of N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The InChIKey is XVJYOVNXPWBPLA-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H16N6S/c1-2-8-15(9-3-1)24-22(21-26-16-10-4-5-11-17(16)27-21)28-23-14-20-25-18-12-6-7-13-19(18)29-20/h1-14H,(H,24,28)(H,26,27)/b23-14+.
What are the key properties of N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide has a molecular weight of 396.48 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide is sourced from PubChem (CID 135602566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).