4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile

C18H15FN2OS — CID 70843837

IUPAC4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)C(C)Sc2c(F)cccc21
InChIInChI=1S/C18H15FN2OS/c1-11-8-13(9-20)6-7-14(11)10-21-16-5-3-4-15(19)17(16)23-12(2)18(21)22/h3-8,12H,10H2,1-2H3
InChIKeyKTKRCUYZDVMTRJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.03
Rot. Bonds2

About 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile

4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile (PubChem CID 70843837) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile
PubChem CID70843837
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Name4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)C(C)Sc2c(F)cccc21
InChIInChI=1S/C18H15FN2OS/c1-11-8-13(9-20)6-7-14(11)10-21-16-5-3-4-15(19)17(16)23-12(2)18(21)22/h3-8,12H,10H2,1-2H3
InChIKeyKTKRCUYZDVMTRJ-UHFFFAOYSA-N
XLogP4.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile (CID 70843837) is 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1C(=O)C(C)Sc2c(F)cccc21.
What is the InChIKey of 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile?
The InChIKey is KTKRCUYZDVMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2OS/c1-11-8-13(9-20)6-7-14(11)10-21-16-5-3-4-15(19)17(16)23-12(2)18(21)22/h3-8,12H,10H2,1-2H3.
What are the key properties of 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile?
4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile has a molecular weight of 326.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 70843837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).