N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide

C23H18N6S — CID 5230876

IUPACN-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
SMILESCc1ccc(/N=C(\NN=Cc2nc3ccccc3s2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H18N6S/c1-15-10-12-16(13-11-15)25-23(22-27-17-6-2-3-7-18(17)28-22)29-24-14-21-26-19-8-4-5-9-20(19)30-21/h2-14H,1H3,(H,25,29)(H,27,28)
InChIKeyBRYSQIJMSRUKCS-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.18
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide

N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide (PubChem CID 5230876) has the molecular formula C23H18N6S and a molecular weight of 410.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
PubChem CID5230876
Molecular FormulaC23H18N6S
Molecular Weight410.51 g/mol
Exact Mass410.13
IUPAC NameN-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
SMILESCc1ccc(/N=C(\NN=Cc2nc3ccccc3s2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H18N6S/c1-15-10-12-16(13-11-15)25-23(22-27-17-6-2-3-7-18(17)28-22)29-24-14-21-26-19-8-4-5-9-20(19)30-21/h2-14H,1H3,(H,25,29)(H,27,28)
InChIKeyBRYSQIJMSRUKCS-UHFFFAOYSA-N
XLogP5.18
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.18
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-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602566
N-[(4-hydroxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230869
N-[(Z)-(2-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 135659542
N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide
CID 5231004
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230861
N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602538
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602490
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230324
N-[(4-butoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230333
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide (CID 5230876) is N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide is Cc1ccc(/N=C(\NN=Cc2nc3ccccc3s2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?
The InChIKey is BRYSQIJMSRUKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6S/c1-15-10-12-16(13-11-15)25-23(22-27-17-6-2-3-7-18(17)28-22)29-24-14-21-26-19-8-4-5-9-20(19)30-21/h2-14H,1H3,(H,25,29)(H,27,28).
What are the key properties of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide has a molecular weight of 410.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide is sourced from PubChem (CID 5230876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).