6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde

C21H19NO2S — CID 22593934

IUPAC6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1cccc2cc(OCCN3CCSc4ccccc43)ccc12
InChIInChI=1S/C21H19NO2S/c23-15-17-5-3-4-16-14-18(8-9-19(16)17)24-12-10-22-11-13-25-21-7-2-1-6-20(21)22/h1-9,14-15H,10-13H2
InChIKeyWPXNDYCMISJTHK-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.64
Rot. Bonds5

About 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde

6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde (PubChem CID 22593934) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde
PubChem CID22593934
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1cccc2cc(OCCN3CCSc4ccccc43)ccc12
InChIInChI=1S/C21H19NO2S/c23-15-17-5-3-4-16-14-18(8-9-19(16)17)24-12-10-22-11-13-25-21-7-2-1-6-20(21)22/h1-9,14-15H,10-13H2
InChIKeyWPXNDYCMISJTHK-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde?
The IUPAC name of 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde (CID 22593934) is 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde.
What is the SMILES notation for 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde?
The canonical SMILES for 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde is O=Cc1cccc2cc(OCCN3CCSc4ccccc43)ccc12.
What is the InChIKey of 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde?
The InChIKey is WPXNDYCMISJTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c23-15-17-5-3-4-16-14-18(8-9-19(16)17)24-12-10-22-11-13-25-21-7-2-1-6-20(21)22/h1-9,14-15H,10-13H2.
What are the key properties of 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde?
6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde has a molecular weight of 349.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalene-1-carbaldehyde is sourced from PubChem (CID 22593934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).