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

C25H30N4O2S — CID 58217288

IUPACmethyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(NCCCC)sc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H30N4O2S/c1-4-6-8-15-29-21-13-12-17(24(30)31-3)16-20(21)27-23(29)18-10-9-11-19-22(18)32-25(28-19)26-14-7-5-2/h9-13,16H,4-8,14-15H2,1-3H3,(H,26,28)
InChIKeyVIDSVZTWHFMUKA-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.50
Rot. Bonds10

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

methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate (PubChem CID 58217288) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate
PubChem CID58217288
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Namemethyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(NCCCC)sc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H30N4O2S/c1-4-6-8-15-29-21-13-12-17(24(30)31-3)16-20(21)27-23(29)18-10-9-11-19-22(18)32-25(28-19)26-14-7-5-2/h9-13,16H,4-8,14-15H2,1-3H3,(H,26,28)
InChIKeyVIDSVZTWHFMUKA-UHFFFAOYSA-N
XLogP6.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.50
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-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate (CID 58217288) is methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate is CCCCCn1c(-c2cccc3nc(NCCCC)sc23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
The InChIKey is VIDSVZTWHFMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-4-6-8-15-29-21-13-12-17(24(30)31-3)16-20(21)27-23(29)18-10-9-11-19-22(18)32-25(28-19)26-14-7-5-2/h9-13,16H,4-8,14-15H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate?
methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate has a molecular weight of 450.61 g/mol, XLogP of 6.50, 10 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-pentylbenzimidazole-5-carboxylate is sourced from PubChem (CID 58217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).