2-(4-ethoxyanilino)-3,1-benzothiazin-4-one

C16H14N2O2S — CID 884827

IUPAC2-(4-ethoxyanilino)-3,1-benzothiazin-4-one
SMILESCCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C16H14N2O2S/c1-2-20-12-9-7-11(8-10-12)17-16-18-14-6-4-3-5-13(14)15(19)21-16/h3-10H,2H2,1H3,(H,17,18)
InChIKeyVWAAQFHFTMNBBL-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one

2-(4-ethoxyanilino)-3,1-benzothiazin-4-one (PubChem CID 884827) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-3,1-benzothiazin-4-one
PubChem CID884827
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(4-ethoxyanilino)-3,1-benzothiazin-4-one
SMILESCCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C16H14N2O2S/c1-2-20-12-9-7-11(8-10-12)17-16-18-14-6-4-3-5-13(14)15(19)21-16/h3-10H,2H2,1H3,(H,17,18)
InChIKeyVWAAQFHFTMNBBL-UHFFFAOYSA-N
XLogP3.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one?
The IUPAC name of 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one (CID 884827) is 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one.
What is the SMILES notation for 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one?
The canonical SMILES for 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one is CCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one?
The InChIKey is VWAAQFHFTMNBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-20-12-9-7-11(8-10-12)17-16-18-14-6-4-3-5-13(14)15(19)21-16/h3-10H,2H2,1H3,(H,17,18).
What are the key properties of 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one?
2-(4-ethoxyanilino)-3,1-benzothiazin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-3,1-benzothiazin-4-one is sourced from PubChem (CID 884827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).