4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one

C16H12F3NOS — CID 11837221

IUPAC4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NOS/c17-16(18,19)12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)22-10-15(20)21/h1-8H,9-10H2
InChIKeyZUIJXKLTUFCDGO-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.34
Rot. Bonds2

About 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one

4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one (PubChem CID 11837221) has the molecular formula C16H12F3NOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
PubChem CID11837221
Molecular FormulaC16H12F3NOS
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NOS/c17-16(18,19)12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)22-10-15(20)21/h1-8H,9-10H2
InChIKeyZUIJXKLTUFCDGO-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one (CID 11837221) is 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one is O=C1CSc2ccccc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one?
The InChIKey is ZUIJXKLTUFCDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NOS/c17-16(18,19)12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)22-10-15(20)21/h1-8H,9-10H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one?
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one has a molecular weight of 323.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 11837221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).