5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile

C11H12N2OS — CID 84623658

IUPAC5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCOc1cccc2c1NC(C)C(C#N)S2
InChIInChI=1S/C11H12N2OS/c1-7-10(6-12)15-9-5-3-4-8(14-2)11(9)13-7/h3-5,7,10,13H,1-2H3
InChIKeyLOJZCHXEQYTUQO-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.49
Rot. Bonds1

About 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile

5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (PubChem CID 84623658) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
PubChem CID84623658
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCOc1cccc2c1NC(C)C(C#N)S2
InChIInChI=1S/C11H12N2OS/c1-7-10(6-12)15-9-5-3-4-8(14-2)11(9)13-7/h3-5,7,10,13H,1-2H3
InChIKeyLOJZCHXEQYTUQO-UHFFFAOYSA-N
XLogP2.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (CID 84623658) is 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is COc1cccc2c1NC(C)C(C#N)S2.
What is the InChIKey of 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The InChIKey is LOJZCHXEQYTUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-7-10(6-12)15-9-5-3-4-8(14-2)11(9)13-7/h3-5,7,10,13H,1-2H3.
What are the key properties of 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84623658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).