2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one

C15H10F3NOS — CID 14715205

IUPAC2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NOS/c16-15(17,18)10-5-3-4-9(8-10)13-14(20)19-11-6-1-2-7-12(11)21-13/h1-8,13H,(H,19,20)
InChIKeyHLDMQOVPWASBIS-UHFFFAOYSA-N
MW309.31 g/mol
LogP4.49
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one

2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one (PubChem CID 14715205) has the molecular formula C15H10F3NOS and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one
PubChem CID14715205
Molecular FormulaC15H10F3NOS
Molecular Weight309.31 g/mol
Exact Mass309.04
IUPAC Name2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NOS/c16-15(17,18)10-5-3-4-9(8-10)13-14(20)19-11-6-1-2-7-12(11)21-13/h1-8,13H,(H,19,20)
InChIKeyHLDMQOVPWASBIS-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one (CID 14715205) is 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is HLDMQOVPWASBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NOS/c16-15(17,18)10-5-3-4-9(8-10)13-14(20)19-11-6-1-2-7-12(11)21-13/h1-8,13H,(H,19,20).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one?
2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 309.31 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 14715205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).