2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile

C11H10N2O2S — CID 84627750

IUPAC2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
SMILESCOc1ccc2c(c1)SC(CC#N)C(=O)N2
InChIInChI=1S/C11H10N2O2S/c1-15-7-2-3-8-10(6-7)16-9(4-5-12)11(14)13-8/h2-3,6,9H,4H2,1H3,(H,13,14)
InChIKeyNZJGWUHKMMBLCK-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.02
Rot. Bonds2

About 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile

2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile (PubChem CID 84627750) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
PubChem CID84627750
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
SMILESCOc1ccc2c(c1)SC(CC#N)C(=O)N2
InChIInChI=1S/C11H10N2O2S/c1-15-7-2-3-8-10(6-7)16-9(4-5-12)11(14)13-8/h2-3,6,9H,4H2,1H3,(H,13,14)
InChIKeyNZJGWUHKMMBLCK-UHFFFAOYSA-N
XLogP2.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile 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

2-(7-fluoro-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
CID 84624047
3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84640451
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338
3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
CID 146268788
N-(4-bromophenyl)-2-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 23935855
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 15687431
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7456367
ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 10333090
(3R)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
CID 166462052

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
The IUPAC name of 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile (CID 84627750) is 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile is COc1ccc2c(c1)SC(CC#N)C(=O)N2.
What is the InChIKey of 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
The InChIKey is NZJGWUHKMMBLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-15-7-2-3-8-10(6-7)16-9(4-5-12)11(14)13-8/h2-3,6,9H,4H2,1H3,(H,13,14).
What are the key properties of 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile?
2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile has a molecular weight of 234.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile is sourced from PubChem (CID 84627750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).