3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile

C12H14N2O2S — CID 84633779

IUPAC3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)S(=O)(=O)C(C#N)C(C)N2C
InChIInChI=1S/C12H14N2O2S/c1-8-4-5-10-11(6-8)17(15,16)12(7-13)9(2)14(10)3/h4-6,9,12H,1-3H3
InChIKeyMFFARBTZZMFSCK-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.50
Rot. Bonds

About 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile

3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84633779) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84633779
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)S(=O)(=O)C(C#N)C(C)N2C
InChIInChI=1S/C12H14N2O2S/c1-8-4-5-10-11(6-8)17(15,16)12(7-13)9(2)14(10)3/h4-6,9,12H,1-3H3
InChIKeyMFFARBTZZMFSCK-UHFFFAOYSA-N
XLogP1.50
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84628364
3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84639503
5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84646292
3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84628381
(7-fluoro-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)methanamine
CID 84637031
2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol
CID 84646473
(2S,3R)-1,2,3,6-tetramethyl-3,4-dihydro-2H-quinoline
CID 139325985
ethane;2,3,4,7-tetramethyl-2,3-dihydro-1,4-benzoxazine
CID 91294862
2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide
CID 155366007
1,2,6-trimethyl-3,4-dihydro-2H-quinoline
CID 142003653
7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile
CID 84633784
2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 84626820

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (CID 84633779) is 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is Cc1ccc2c(c1)S(=O)(=O)C(C#N)C(C)N2C.
What is the InChIKey of 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is MFFARBTZZMFSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-4-5-10-11(6-8)17(15,16)12(7-13)9(2)14(10)3/h4-6,9,12H,1-3H3.
What are the key properties of 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84633779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).