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

C28H32N4O3S — CID 58217247

IUPACmethyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESC=COCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3C3CCCCCCC3)c2s1
InChIInChI=1S/C28H32N4O3S/c1-3-35-17-16-29-28-31-22-13-9-12-21(25(22)36-28)26-30-23-18-19(27(33)34-2)14-15-24(23)32(26)20-10-7-5-4-6-8-11-20/h3,9,12-15,18,20H,1,4-8,10-11,16-17H2,2H3,(H,29,31)
InChIKeyRVACAILETOPJTE-UHFFFAOYSA-N
MW504.66 g/mol
LogP6.96
Rot. Bonds8

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

methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217247) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217247
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Namemethyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESC=COCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3C3CCCCCCC3)c2s1
InChIInChI=1S/C28H32N4O3S/c1-3-35-17-16-29-28-31-22-13-9-12-21(25(22)36-28)26-30-23-18-19(27(33)34-2)14-15-24(23)32(26)20-10-7-5-4-6-8-11-20/h3,9,12-15,18,20H,1,4-8,10-11,16-17H2,2H3,(H,29,31)
InChIKeyRVACAILETOPJTE-UHFFFAOYSA-N
XLogP6.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 58217247) is methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is C=COCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3C3CCCCCCC3)c2s1.
What is the InChIKey of methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is RVACAILETOPJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-3-35-17-16-29-28-31-22-13-9-12-21(25(22)36-28)26-30-23-18-19(27(33)34-2)14-15-24(23)32(26)20-10-7-5-4-6-8-11-20/h3,9,12-15,18,20H,1,4-8,10-11,16-17H2,2H3,(H,29,31).
What are the key properties of methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 504.66 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).