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

C28H28N4O2S — CID 58217202

IUPACmethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(NCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C28H28N4O2S/c1-3-4-8-16-32-24-15-14-20(27(33)34-2)17-23(24)30-26(32)21-12-9-13-22-25(21)35-28(31-22)29-18-19-10-6-5-7-11-19/h5-7,9-15,17H,3-4,8,16,18H2,1-2H3,(H,29,31)
InChIKeyZTWDRLSCPPCKIZ-UHFFFAOYSA-N
MW484.63 g/mol
LogP6.90
Rot. Bonds9

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

methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate (PubChem CID 58217202) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate
PubChem CID58217202
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Namemethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(NCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C28H28N4O2S/c1-3-4-8-16-32-24-15-14-20(27(33)34-2)17-23(24)30-26(32)21-12-9-13-22-25(21)35-28(31-22)29-18-19-10-6-5-7-11-19/h5-7,9-15,17H,3-4,8,16,18H2,1-2H3,(H,29,31)
InChIKeyZTWDRLSCPPCKIZ-UHFFFAOYSA-N
XLogP6.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate (CID 58217202) is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate is CCCCCn1c(-c2cccc3nc(NCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
The InChIKey is ZTWDRLSCPPCKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-3-4-8-16-32-24-15-14-20(27(33)34-2)17-23(24)30-26(32)21-12-9-13-22-25(21)35-28(31-22)29-18-19-10-6-5-7-11-19/h5-7,9-15,17H,3-4,8,16,18H2,1-2H3,(H,29,31).
What are the key properties of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate has a molecular weight of 484.63 g/mol, XLogP of 6.90, 9 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-pentylbenzimidazole-5-carboxylate is sourced from PubChem (CID 58217202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).