2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile

C13H16N2O2S — CID 84639504

IUPAC2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESCc1cc(C)c2c(c1)S(=O)(=O)CC(CC#N)N2C
InChIInChI=1S/C13H16N2O2S/c1-9-6-10(2)13-12(7-9)18(16,17)8-11(4-5-14)15(13)3/h6-7,11H,4,8H2,1-3H3
InChIKeyNAGXKQULCWPDDV-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.81
Rot. Bonds1

About 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile

2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84639504) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
PubChem CID84639504
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESCc1cc(C)c2c(c1)S(=O)(=O)CC(CC#N)N2C
InChIInChI=1S/C13H16N2O2S/c1-9-6-10(2)13-12(7-9)18(16,17)8-11(4-5-14)15(13)3/h6-7,11H,4,8H2,1-3H3
InChIKeyNAGXKQULCWPDDV-UHFFFAOYSA-N
XLogP1.81
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile with MolForge

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Related Compounds

2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84635177
3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84639503
3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84640708
2-(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628370
3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84646296
(3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)methanol
CID 84641352
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628383
5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84646462
2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile
CID 84639494
3,4,6,8-tetramethyl-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84629511
2-[3-methyl-2-oxo-4-(2,4,6-trimethylphenyl)imidazolidin-1-yl]acetonitrile
CID 116982461
3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646997

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile (CID 84639504) is 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile is Cc1cc(C)c2c(c1)S(=O)(=O)CC(CC#N)N2C.
What is the InChIKey of 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is NAGXKQULCWPDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-6-10(2)13-12(7-9)18(16,17)8-11(4-5-14)15(13)3/h6-7,11H,4,8H2,1-3H3.
What are the key properties of 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84639504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).