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

C25H19N2O3S- — CID 19088545

IUPAC(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCSc1nc2ccccc2n1C/C=C1\c2ccccc2COc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C25H20N2O3S/c1-31-25-26-21-8-4-5-9-22(21)27(25)13-12-19-18-7-3-2-6-17(18)15-30-23-11-10-16(24(28)29)14-20(19)23/h2-12,14H,13,15H2,1H3,(H,28,29)/p-1/b19-12+
InChIKeyINSFOCRIOVTUFX-XDHOZWIPSA-M
MW427.51 g/mol
LogP4.15
Rot. Bonds4

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

(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 19088545) has the molecular formula C25H19N2O3S- and a molecular weight of 427.51 g/mol. Its IUPAC name is (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Name(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID19088545
Molecular FormulaC25H19N2O3S-
Molecular Weight427.51 g/mol
Exact Mass427.11
IUPAC Name(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCSc1nc2ccccc2n1C/C=C1\c2ccccc2COc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C25H20N2O3S/c1-31-25-26-21-8-4-5-9-22(21)27(25)13-12-19-18-7-3-2-6-17(18)15-30-23-11-10-16(24(28)29)14-20(19)23/h2-12,14H,13,15H2,1H3,(H,28,29)/p-1/b19-12+
InChIKeyINSFOCRIOVTUFX-XDHOZWIPSA-M
XLogP4.15
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 19088545) is (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is CSc1nc2ccccc2n1C/C=C1\c2ccccc2COc2ccc(C(=O)[O-])cc21.
What is the InChIKey of (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is INSFOCRIOVTUFX-XDHOZWIPSA-M. The full InChI is InChI=1S/C25H20N2O3S/c1-31-25-26-21-8-4-5-9-22(21)27(25)13-12-19-18-7-3-2-6-17(18)15-30-23-11-10-16(24(28)29)14-20(19)23/h2-12,14H,13,15H2,1H3,(H,28,29)/p-1/b19-12+.
What are the key properties of (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 19088545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).