4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde

C15H17NO2S — CID 84616119

IUPAC4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)SCC(=O)N2C1CCCCC1
InChIInChI=1S/C15H17NO2S/c17-9-11-6-7-13-14(8-11)19-10-15(18)16(13)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2
InChIKeyAHFVDKMKSAEOSY-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.27
Rot. Bonds2

About 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde

4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde (PubChem CID 84616119) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde.

Molecular Properties

Compound Name4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
PubChem CID84616119
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)SCC(=O)N2C1CCCCC1
InChIInChI=1S/C15H17NO2S/c17-9-11-6-7-13-14(8-11)19-10-15(18)16(13)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2
InChIKeyAHFVDKMKSAEOSY-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
The IUPAC name of 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde (CID 84616119) is 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde.
What is the SMILES notation for 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
The canonical SMILES for 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde is O=Cc1ccc2c(c1)SCC(=O)N2C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
The InChIKey is AHFVDKMKSAEOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-9-11-6-7-13-14(8-11)19-10-15(18)16(13)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2.
What are the key properties of 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde has a molecular weight of 275.37 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde is sourced from PubChem (CID 84616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).