methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

C33H34N4O2S — CID 58217253

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC1=CCCCC1
InChIInChI=1S/C33H34N4O2S/c1-39-32(38)25-17-18-29-28(22-25)35-31(37(29)21-19-24-12-6-3-7-13-24)26-15-8-16-27-30(26)40-33(36-27)34-20-9-14-23-10-4-2-5-11-23/h2,4-5,8,10-12,15-18,22H,3,6-7,9,13-14,19-21H2,1H3,(H,34,36)
InChIKeyPYRHAHYSDTWWEV-UHFFFAOYSA-N
MW550.73 g/mol
LogP8.03
Rot. Bonds10

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217253) has the molecular formula C33H34N4O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217253
Molecular FormulaC33H34N4O2S
Molecular Weight550.73 g/mol
Exact Mass550.24
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC1=CCCCC1
InChIInChI=1S/C33H34N4O2S/c1-39-32(38)25-17-18-29-28(22-25)35-31(37(29)21-19-24-12-6-3-7-13-24)26-15-8-16-27-30(26)40-33(36-27)34-20-9-14-23-10-4-2-5-11-23/h2,4-5,8,10-12,15-18,22H,3,6-7,9,13-14,19-21H2,1H3,(H,34,36)
InChIKeyPYRHAHYSDTWWEV-UHFFFAOYSA-N
XLogP8.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 58217253) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC1=CCCCC1.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is PYRHAHYSDTWWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2S/c1-39-32(38)25-17-18-29-28(22-25)35-31(37(29)21-19-24-12-6-3-7-13-24)26-15-8-16-27-30(26)40-33(36-27)34-20-9-14-23-10-4-2-5-11-23/h2,4-5,8,10-12,15-18,22H,3,6-7,9,13-14,19-21H2,1H3,(H,34,36).
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 550.73 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).