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

C38H32N4O2S — CID 71601188

IUPACmethyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(Nc4cccc(C)c4)sc13)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N4O2S/c1-25-11-9-16-29(23-25)39-38-41-32-18-10-17-31(35(32)45-38)36-40-33-24-28(37(43)44-2)19-20-34(33)42(36)22-21-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-20,23-24,30H,21-22H2,1-2H3,(H,39,41)
InChIKeyHIQVFVUETYGLCV-UHFFFAOYSA-N
MW608.77 g/mol
LogP9.37
Rot. Bonds9

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

methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 71601188) has the molecular formula C38H32N4O2S and a molecular weight of 608.77 g/mol. Its IUPAC name is methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID71601188
Molecular FormulaC38H32N4O2S
Molecular Weight608.77 g/mol
Exact Mass608.22
IUPAC Namemethyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(Nc4cccc(C)c4)sc13)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N4O2S/c1-25-11-9-16-29(23-25)39-38-41-32-18-10-17-31(35(32)45-38)36-40-33-24-28(37(43)44-2)19-20-34(33)42(36)22-21-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-20,23-24,30H,21-22H2,1-2H3,(H,39,41)
InChIKeyHIQVFVUETYGLCV-UHFFFAOYSA-N
XLogP9.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 2-[2-(benzylamino)-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;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 157061438
methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate
CID 101154575
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217254
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293330
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 71601188) is methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(Nc4cccc(C)c4)sc13)n2CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is HIQVFVUETYGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2S/c1-25-11-9-16-29(23-25)39-38-41-32-18-10-17-31(35(32)45-38)36-40-33-24-28(37(43)44-2)19-20-34(33)42(36)22-21-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-20,23-24,30H,21-22H2,1-2H3,(H,39,41).
What are the key properties of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 608.77 g/mol, XLogP of 9.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 71601188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).