1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole

C112H105N27O4S5 — CID 161487207

About 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole

1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole (PubChem CID 161487207) has the molecular formula C112H105N27O4S5 and a molecular weight of 2053.59 g/mol. Its IUPAC name is 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole.

Molecular Properties

• Compound Name: 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole
• PubChem CID: 161487207
• Molecular Formula: C112H105N27O4S5
• Molecular Weight: 2053.59 g/mol
• Exact Mass: 2051.74
• IUPAC Name: 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole
• SMILES: C.CCOC(=O)c1csc(/C=C2/Sc3ccccc3N2C)n1.CN1/C(=C/c2nc3ncncc3n2C)N(C)c2ncncc21.CN1/C(=C\c2ccccn2)Nc2ccccc21.CN1/C(=C\c2nc3ccccc3n2C)Sc2ccccc21.CN1C=CC=C/C1=C(\C#N)c1ccccn1.Cc1ccc(-c2csc(/C=C3/SC=C(c4ccc([N+](=O)[O-])cc4)N3C)n2)cc1.Cn1c(N=c2n(C)c3ccccc3n2C)nc2ccccc21
• InChI: InChI=1S/C21H17N3O2S2.C17H17N5.C17H15N3S.C15H14N2O2S2.C14H14N8.C14H13N3.C13H11N3.CH4/c1-14-3-5-15(6-4-14)18-12-27-20(22-18)11-21-23(2)19(13-28-21)16-7-9-17(10-8-16)24(25)26;1-20-13-9-5-4-8-12(13)18-16(20)19-17-21(2)14-10-6-7-11-15(14)22(17)3;1-19-13-8-4-3-7-12(13)18-16(19)11-17-20(2)14-9-5-6-10-15(14)21-17;1-3-19-15(18)10-9-20-13(16-10)8-14-17(2)11-6-4-5-7-12(11)21-14;1-20-9-5-15-7-17-13(9)19-11(20)4-12-21(2)10-6-16-8-18-14(10)22(12)3;1-17-13-8-3-2-7-12(13)16-14(17)10-11-6-4-5-9-15-11;1-16-9-5-3-7-13(16)11(10-14)12-6-2-4-8-15-12;/h3-13H,1-2H3;4-11H,1-3H3;3-11H,1-2H3;4-9H,3H2,1-2H3;4-8H,1-3H3;2-10,16H,1H3;2-9H,1H3;1H4/b21-11+;;17-11+;14-8+;12-4-;14-10-;13-11-
• InChIKey: WFCZXMPLXOXIOZ-KJMWPYHJSA-N
• XLogP: 23.56
• TPSA: 306.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.59
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole?

The IUPAC name of 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole (CID 161487207) is 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole.

What is the SMILES notation for 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole?

The canonical SMILES for 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole is C.CCOC(=O)c1csc(/C=C2/Sc3ccccc3N2C)n1.CN1/C(=C/c2nc3ncncc3n2C)N(C)c2ncncc21.CN1/C(=C\c2ccccn2)Nc2ccccc21.CN1/C(=C\c2nc3ccccc3n2C)Sc2ccccc21.CN1C=CC=C/C1=C(\C#N)c1ccccn1.Cc1ccc(-c2csc(/C=C3/SC=C(c4ccc([N+](=O)[O-])cc4)N3C)n2)cc1.Cn1c(N=c2n(C)c3ccccc3n2C)nc2ccccc21.

What is the InChIKey of 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole?

The InChIKey is WFCZXMPLXOXIOZ-KJMWPYHJSA-N. The full InChI is InChI=1S/C21H17N3O2S2.C17H17N5.C17H15N3S.C15H14N2O2S2.C14H14N8.C14H13N3.C13H11N3.CH4/c1-14-3-5-15(6-4-14)18-12-27-20(22-18)11-21-23(2)19(13-28-21)16-7-9-17(10-8-16)24(25)26;1-20-13-9-5-4-8-12(13)18-16(20)19-17-21(2)14-10-6-7-11-15(14)22(17)3;1-19-13-8-4-3-7-12(13)18-16(19)11-17-20(2)14-9-5-6-10-15(14)21-17;1-3-19-15(18)10-9-20-13(16-10)8-14-17(2)11-6-4-5-7-12(11)21-14;1-20-9-5-15-7-17-13(9)19-11(20)4-12-21(2)10-6-16-8-18-14(10)22(12)3;1-17-13-8-3-2-7-12(13)16-14(17)10-11-6-4-5-9-15-11;1-16-9-5-3-7-13(16)11(10-14)12-6-2-4-8-15-12;/h3-13H,1-2H3;4-11H,1-3H3;3-11H,1-2H3;4-9H,3H2,1-2H3;4-8H,1-3H3;2-10,16H,1H3;2-9H,1H3;1H4/b21-11+;;17-11+;14-8+;12-4-;14-10-;13-11-;.

What are the key properties of 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole?

1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole has a molecular weight of 2053.59 g/mol, XLogP of 23.56, 12 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine;(8Z)-7,9-dimethyl-8-[(7-methylpurin-8-yl)methylidene]purine;ethyl 2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-thiazole-4-carboxylate;methane;(2E)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methylidene]-1,3-benzothiazole;(2E)-3-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-(4-nitrophenyl)-1,3-thiazole;(2E)-2-(1-methyl-2-pyridinylidene)-2-pyridin-2-ylacetonitrile;(2Z)-3-methyl-2-(pyridin-2-ylmethylidene)-1H-benzimidazole is sourced from PubChem (CID 161487207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).