4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile

C18H14N2O3S — CID 126475473

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
SMILESCC1Sc2ccc(C#N)cc2N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H14N2O3S/c1-11-18(21)20(14-6-12(8-19)3-5-17(14)24-11)9-13-2-4-15-16(7-13)23-10-22-15/h2-7,11H,9-10H2,1H3
InChIKeyNMUPEEFAUMQVIP-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.31
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile

4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile (PubChem CID 126475473) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
PubChem CID126475473
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
SMILESCC1Sc2ccc(C#N)cc2N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H14N2O3S/c1-11-18(21)20(14-6-12(8-19)3-5-17(14)24-11)9-13-2-4-15-16(7-13)23-10-22-15/h2-7,11H,9-10H2,1H3
InChIKeyNMUPEEFAUMQVIP-UHFFFAOYSA-N
XLogP3.31
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one
CID 126471739
4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
CID 126475366
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
4-[5-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-3-yl]benzonitrile
CID 70062590
4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 8659248
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022313
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112830

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile (CID 126475473) is 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile is CC1Sc2ccc(C#N)cc2N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
The InChIKey is NMUPEEFAUMQVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-18(21)20(14-6-12(8-19)3-5-17(14)24-11)9-13-2-4-15-16(7-13)23-10-22-15/h2-7,11H,9-10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile is sourced from PubChem (CID 126475473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).