4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

C16H10Cl2F3NOS — CID 2822284

IUPAC4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(F)(F)F)cc2N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl2F3NOS/c17-11-2-1-3-12(18)10(11)7-22-13-6-9(16(19,20)21)4-5-14(13)24-8-15(22)23/h1-6H,7-8H2
InChIKeyLGLQXFOJZBFWKA-UHFFFAOYSA-N
MW392.23 g/mol
LogP5.65
Rot. Bonds2

About 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 2822284) has the molecular formula C16H10Cl2F3NOS and a molecular weight of 392.23 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID2822284
Molecular FormulaC16H10Cl2F3NOS
Molecular Weight392.23 g/mol
Exact Mass390.98
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(F)(F)F)cc2N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl2F3NOS/c17-11-2-1-3-12(18)10(11)7-22-13-6-9(16(19,20)21)4-5-14(13)24-8-15(22)23/h1-6H,7-8H2
InChIKeyLGLQXFOJZBFWKA-UHFFFAOYSA-N
XLogP5.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.23
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 2822284) is 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(F)(F)F)cc2N1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is LGLQXFOJZBFWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NOS/c17-11-2-1-3-12(18)10(11)7-22-13-6-9(16(19,20)21)4-5-14(13)24-8-15(22)23/h1-6H,7-8H2.
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 392.23 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 2822284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).