2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole

C110H94N10O8S2 — CID 157134185

About 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole

2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole (PubChem CID 157134185) has the molecular formula C110H94N10O8S2 and a molecular weight of 1748.16 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole
• PubChem CID: 157134185
• Molecular Formula: C110H94N10O8S2
• Molecular Weight: 1748.16 g/mol
• Exact Mass: 1746.67
• IUPAC Name: 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole
• SMILES: C#CCOc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1C.C#CCOc1ccc(/C=C/c2nc3ccccc3o2)cc1C.C#CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1C.Cc1ccc(/C=C/c2nc3c(C(=O)O)cccc3o2)cc1C.Cc1ccc(/C=C/c2nc3c(C(N)=O)cccc3s2)cc1C.Cc1ccc(/C=C/c2nc3c(N)cccc3[nH]2)cc1C
• InChI: InChI=1S/C19H16N2O.C19H15NO2.C19H15NOS.C18H16N2OS.C18H15NO3.C17H17N3/c1-3-12-22-18-10-8-15(13-14(18)2)9-11-19-20-16-6-4-5-7-17(16)21-19;2*1-3-12-21-17-10-8-15(13-14(17)2)9-11-19-20-16-6-4-5-7-18(16)22-19;1-11-6-7-13(10-12(11)2)8-9-16-20-17-14(18(19)21)4-3-5-15(17)22-16;1-11-6-7-13(10-12(11)2)8-9-16-19-17-14(18(20)21)4-3-5-15(17)22-16;1-11-6-7-13(10-12(11)2)8-9-16-19-15-5-3-4-14(18)17(15)20-16/h1,4-11,13H,12H2,2H3,(H,20,21);2*1,4-11,13H,12H2,2H3;3-10H,1-2H3,(H2,19,21);3-10H,1-2H3,(H,20,21);3-10H,18H2,1-2H3,(H,19,20)/b3*11-9+;3*9-8+
• InChIKey: AJKUKRQYYKMDSC-OVFPGLRZSA-N
• XLogP: 25.59
• TPSA: 269.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.16
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole?

The IUPAC name of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole (CID 157134185) is 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole is C#CCOc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1C.C#CCOc1ccc(/C=C/c2nc3ccccc3o2)cc1C.C#CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1C.Cc1ccc(/C=C/c2nc3c(C(=O)O)cccc3o2)cc1C.Cc1ccc(/C=C/c2nc3c(C(N)=O)cccc3s2)cc1C.Cc1ccc(/C=C/c2nc3c(N)cccc3[nH]2)cc1C.

What is the InChIKey of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole?

The InChIKey is AJKUKRQYYKMDSC-OVFPGLRZSA-N. The full InChI is InChI=1S/C19H16N2O.C19H15NO2.C19H15NOS.C18H16N2OS.C18H15NO3.C17H17N3/c1-3-12-22-18-10-8-15(13-14(18)2)9-11-19-20-16-6-4-5-7-17(16)21-19;2*1-3-12-21-17-10-8-15(13-14(17)2)9-11-19-20-16-6-4-5-7-18(16)22-19;1-11-6-7-13(10-12(11)2)8-9-16-20-17-14(18(19)21)4-3-5-15(17)22-16;1-11-6-7-13(10-12(11)2)8-9-16-19-17-14(18(20)21)4-3-5-15(17)22-16;1-11-6-7-13(10-12(11)2)8-9-16-19-15-5-3-4-14(18)17(15)20-16/h1,4-11,13H,12H2,2H3,(H,20,21);2*1,4-11,13H,12H2,2H3;3-10H,1-2H3,(H2,19,21);3-10H,1-2H3,(H,20,21);3-10H,18H2,1-2H3,(H,19,20)/b3*11-9+;3*9-8+.

What are the key properties of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole?

2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole has a molecular weight of 1748.16 g/mol, XLogP of 25.59, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1H-benzimidazol-4-amine;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzothiazole-4-carboxamide;2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-benzoxazole-4-carboxylic acid;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole;2-[(E)-2-(3-methyl-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 157134185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).