7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one

C16H15NO2S — CID 45257798

IUPAC7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(COc2ccc3c(c2)SCC(=O)N3)cc1
InChIInChI=1S/C16H15NO2S/c1-11-2-4-12(5-3-11)9-19-13-6-7-14-15(8-13)20-10-16(18)17-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyDNEFLZKWUITLFC-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.62
Rot. Bonds3

About 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one

7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one (PubChem CID 45257798) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one
PubChem CID45257798
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(COc2ccc3c(c2)SCC(=O)N3)cc1
InChIInChI=1S/C16H15NO2S/c1-11-2-4-12(5-3-11)9-19-13-6-7-14-15(8-13)20-10-16(18)17-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyDNEFLZKWUITLFC-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one (CID 45257798) is 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one is Cc1ccc(COc2ccc3c(c2)SCC(=O)N3)cc1.
What is the InChIKey of 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one?
The InChIKey is DNEFLZKWUITLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-11-2-4-12(5-3-11)9-19-13-6-7-14-15(8-13)20-10-16(18)17-14/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one?
7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one has a molecular weight of 285.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 45257798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).