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

C35H34N4O3S — CID 58217372

IUPACmethyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1
InChIInChI=1S/C35H34N4O3S/c1-41-22-10-20-36-35-38-29-16-9-15-28(32(29)43-35)33-37-30-23-26(34(40)42-2)17-18-31(30)39(33)21-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-18,23,27H,10,19-22H2,1-2H3,(H,36,38)
InChIKeyHIZFWLIVMWJNHD-UHFFFAOYSA-N
MW590.75 g/mol
LogP7.77
Rot. Bonds12

About 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-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217372) has the molecular formula C35H34N4O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217372
Molecular FormulaC35H34N4O3S
Molecular Weight590.75 g/mol
Exact Mass590.24
IUPAC Namemethyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1
InChIInChI=1S/C35H34N4O3S/c1-41-22-10-20-36-35-38-29-16-9-15-28(32(29)43-35)33-37-30-23-26(34(40)42-2)17-18-31(30)39(33)21-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-18,23,27H,10,19-22H2,1-2H3,(H,36,38)
InChIKeyHIZFWLIVMWJNHD-UHFFFAOYSA-N
XLogP7.77
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 58217372) is methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is COCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1.
What is the InChIKey of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is HIZFWLIVMWJNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O3S/c1-41-22-10-20-36-35-38-29-16-9-15-28(32(29)43-35)33-37-30-23-26(34(40)42-2)17-18-31(30)39(33)21-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-18,23,27H,10,19-22H2,1-2H3,(H,36,38).
What are the key properties of 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-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 590.75 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).