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

C38H32N4O2S — CID 58217292

IUPACmethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N4O2S/c1-44-37(43)29-20-21-34-33(24-29)40-36(42(34)23-22-30(27-14-7-3-8-15-27)28-16-9-4-10-17-28)31-18-11-19-32-35(31)45-38(41-32)39-25-26-12-5-2-6-13-26/h2-21,24,30H,22-23,25H2,1H3,(H,39,41)
InChIKeyCMZJAJQQLXZULS-UHFFFAOYSA-N
MW608.77 g/mol
LogP8.93
Rot. Bonds10

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

methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate (PubChem CID 58217292) has the molecular formula C38H32N4O2S and a molecular weight of 608.77 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
PubChem CID58217292
Molecular FormulaC38H32N4O2S
Molecular Weight608.77 g/mol
Exact Mass608.22
IUPAC Namemethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N4O2S/c1-44-37(43)29-20-21-34-33(24-29)40-36(42(34)23-22-30(27-14-7-3-8-15-27)28-16-9-4-10-17-28)31-18-11-19-32-35(31)45-38(41-32)39-25-26-12-5-2-6-13-26/h2-21,24,30H,22-23,25H2,1H3,(H,39,41)
InChIKeyCMZJAJQQLXZULS-UHFFFAOYSA-N
XLogP8.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate (CID 58217292) is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
The InChIKey is CMZJAJQQLXZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2S/c1-44-37(43)29-20-21-34-33(24-29)40-36(42(34)23-22-30(27-14-7-3-8-15-27)28-16-9-4-10-17-28)31-18-11-19-32-35(31)45-38(41-32)39-25-26-12-5-2-6-13-26/h2-21,24,30H,22-23,25H2,1H3,(H,39,41).
What are the key properties of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate?
methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate has a molecular weight of 608.77 g/mol, XLogP of 8.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 58217292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).