methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate

C35H34N4O2S — CID 58217200

About methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate

methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate (PubChem CID 58217200) has the molecular formula C35H34N4O2S and a molecular weight of 574.75 g/mol. Its IUPAC name is methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
• PubChem CID: 58217200
• Molecular Formula: C35H34N4O2S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.24
• IUPAC Name: methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
• SMILES: CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1
• InChI: InChI=1S/C35H34N4O2S/c1-3-4-21-36-35-38-29-17-11-16-28(32(29)42-35)33-37-30-23-26(34(40)41-2)18-19-31(30)39(33)22-20-27(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-19,23,27H,3-4,20-22H2,1-2H3,(H,36,38)
• InChIKey: SIHSVXYKIBBWCN-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate (CID 58217200) is methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate is CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1.

What is the InChIKey of methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?

The InChIKey is SIHSVXYKIBBWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O2S/c1-3-4-21-36-35-38-29-17-11-16-28(32(29)42-35)33-37-30-23-26(34(40)41-2)18-19-31(30)39(33)22-20-27(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-19,23,27H,3-4,20-22H2,1-2H3,(H,36,38).

What are the key properties of methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?

methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate has a molecular weight of 574.75 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 58217200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).