3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione

C16H13NO2S — CID 3716809

IUPAC3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione
SMILESCc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO2S/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)20-16(17)19/h2-9H,10H2,1H3
InChIKeyDYIXCNANUHNCAD-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.78
Rot. Bonds2

About 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione

3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione (PubChem CID 3716809) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione
PubChem CID3716809
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione
SMILESCc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO2S/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)20-16(17)19/h2-9H,10H2,1H3
InChIKeyDYIXCNANUHNCAD-UHFFFAOYSA-N
XLogP2.78
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione (CID 3716809) is 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione is Cc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione?
The InChIKey is DYIXCNANUHNCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)20-16(17)19/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione?
3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione has a molecular weight of 283.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-1,3-benzothiazine-2,4-dione is sourced from PubChem (CID 3716809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).