2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one

C16H14FNOS — CID 70847562

IUPAC2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one
SMILESCc1ccc(F)c(C2(C)NC(=O)c3ccccc3S2)c1
InChIInChI=1S/C16H14FNOS/c1-10-7-8-13(17)12(9-10)16(2)18-15(19)11-5-3-4-6-14(11)20-16/h3-9H,1-2H3,(H,18,19)
InChIKeyVCEUQRUYHPDHTL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.84
Rot. Bonds1

About 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one

2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one (PubChem CID 70847562) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one
PubChem CID70847562
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one
SMILESCc1ccc(F)c(C2(C)NC(=O)c3ccccc3S2)c1
InChIInChI=1S/C16H14FNOS/c1-10-7-8-13(17)12(9-10)16(2)18-15(19)11-5-3-4-6-14(11)20-16/h3-9H,1-2H3,(H,18,19)
InChIKeyVCEUQRUYHPDHTL-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one?
The IUPAC name of 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one (CID 70847562) is 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one is Cc1ccc(F)c(C2(C)NC(=O)c3ccccc3S2)c1.
What is the InChIKey of 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one?
The InChIKey is VCEUQRUYHPDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-10-7-8-13(17)12(9-10)16(2)18-15(19)11-5-3-4-6-14(11)20-16/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one?
2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one has a molecular weight of 287.36 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methylphenyl)-2-methyl-3H-1,3-benzothiazin-4-one is sourced from PubChem (CID 70847562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).