methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

C26H22N2O3S — CID 11744075

IUPACmethyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C/Cn1c(SC)nc3ccccc31)c1ccccc1CO2
InChIInChI=1S/C26H22N2O3S/c1-30-25(29)17-11-12-24-21(15-17)20(19-8-4-3-7-18(19)16-31-24)13-14-28-23-10-6-5-9-22(23)27-26(28)32-2/h3-13,15H,14,16H2,1-2H3/b20-13+
InChIKeyKDCILFVPZYGZES-DEDYPNTBSA-N
MW442.54 g/mol
LogP5.57
Rot. Bonds4

About methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 11744075) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID11744075
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Namemethyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C/Cn1c(SC)nc3ccccc31)c1ccccc1CO2
InChIInChI=1S/C26H22N2O3S/c1-30-25(29)17-11-12-24-21(15-17)20(19-8-4-3-7-18(19)16-31-24)13-14-28-23-10-6-5-9-22(23)27-26(28)32-2/h3-13,15H,14,16H2,1-2H3/b20-13+
InChIKeyKDCILFVPZYGZES-DEDYPNTBSA-N
XLogP5.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate with MolForge

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Related Compounds

(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088545
methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10070861
methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 15704217
methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 11725166
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088548
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088547
methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10048360
methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate
CID 10002467
11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54232627
(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088557
(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088602
(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088622

Frequently Asked Questions

What is the IUPAC name of methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 11744075) is methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)/C(=C/Cn1c(SC)nc3ccccc31)c1ccccc1CO2.
What is the InChIKey of methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is KDCILFVPZYGZES-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-30-25(29)17-11-12-24-21(15-17)20(19-8-4-3-7-18(19)16-31-24)13-14-28-23-10-6-5-9-22(23)27-26(28)32-2/h3-13,15H,14,16H2,1-2H3/b20-13+.
What are the key properties of methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 11744075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).