(5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile

C16H13N3OS — CID 12687110

IUPAC(5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile
SMILESCOc1ccc2c(c1)/C(=N/N)Cc1c(C#N)cccc1S2
InChIInChI=1S/C16H13N3OS/c1-20-11-5-6-16-13(7-11)14(19-18)8-12-10(9-17)3-2-4-15(12)21-16/h2-7H,8,18H2,1H3/b19-14+
InChIKeyXGHUUJSFBFXNIC-XMHGGMMESA-N
MW295.37 g/mol
LogP2.94
Rot. Bonds1

About (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile

(5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile (PubChem CID 12687110) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile.

Molecular Properties

Compound Name(5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile
PubChem CID12687110
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name(5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile
SMILESCOc1ccc2c(c1)/C(=N/N)Cc1c(C#N)cccc1S2
InChIInChI=1S/C16H13N3OS/c1-20-11-5-6-16-13(7-11)14(19-18)8-12-10(9-17)3-2-4-15(12)21-16/h2-7H,8,18H2,1H3/b19-14+
InChIKeyXGHUUJSFBFXNIC-XMHGGMMESA-N
XLogP2.94
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile?
The IUPAC name of (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile (CID 12687110) is (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile.
What is the SMILES notation for (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile?
The canonical SMILES for (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile is COc1ccc2c(c1)/C(=N/N)Cc1c(C#N)cccc1S2.
What is the InChIKey of (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile?
The InChIKey is XGHUUJSFBFXNIC-XMHGGMMESA-N. The full InChI is InChI=1S/C16H13N3OS/c1-20-11-5-6-16-13(7-11)14(19-18)8-12-10(9-17)3-2-4-15(12)21-16/h2-7H,8,18H2,1H3/b19-14+.
What are the key properties of (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile?
(5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-hydrazinylidene-3-methoxy-6H-benzo[b][1]benzothiepine-7-carbonitrile is sourced from PubChem (CID 12687110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).