11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid

C24H18N2O2S — CID 57064947

IUPAC11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=CCn1cnc3ccccc31)c1ccccc1CS2
InChIInChI=1S/C24H18N2O2S/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26/h1-11,13,15H,12,14H2,(H,27,28)
InChIKeyJDIYRYWNMFNYLM-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.47
Rot. Bonds3

About 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid

11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid (PubChem CID 57064947) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
PubChem CID57064947
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=CCn1cnc3ccccc31)c1ccccc1CS2
InChIInChI=1S/C24H18N2O2S/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26/h1-11,13,15H,12,14H2,(H,27,28)
InChIKeyJDIYRYWNMFNYLM-UHFFFAOYSA-N
XLogP5.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
The IUPAC name of 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid (CID 57064947) is 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(=CCn1cnc3ccccc31)c1ccccc1CS2.
What is the InChIKey of 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
The InChIKey is JDIYRYWNMFNYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26/h1-11,13,15H,12,14H2,(H,27,28).
What are the key properties of 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid?
11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid has a molecular weight of 398.49 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid is sourced from PubChem (CID 57064947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).