4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one

C18H17NO3S — CID 126471739

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one
SMILESCc1ccc2c(c1)SC(C)C(=O)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO3S/c1-11-3-5-14-17(7-11)23-12(2)18(20)19(14)9-13-4-6-15-16(8-13)22-10-21-15/h3-8,12H,9-10H2,1-2H3
InChIKeyVGCZMPDNHDMJRA-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.75
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one

4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one (PubChem CID 126471739) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one
PubChem CID126471739
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one
SMILESCc1ccc2c(c1)SC(C)C(=O)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO3S/c1-11-3-5-14-17(7-11)23-12(2)18(20)19(14)9-13-4-6-15-16(8-13)22-10-21-15/h3-8,12H,9-10H2,1-2H3
InChIKeyVGCZMPDNHDMJRA-UHFFFAOYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one 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

4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
CID 126475473
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
7-methoxy-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 126475212
(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
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 1041103
(5R)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 30639413
(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 30639419
4-benzyl-7-methoxy-2-methyl-1,4-benzothiazin-3-one
CID 126471107
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 1160901
10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 15993811
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one (CID 126471739) is 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one is Cc1ccc2c(c1)SC(C)C(=O)N2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one?
The InChIKey is VGCZMPDNHDMJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-11-3-5-14-17(7-11)23-12(2)18(20)19(14)9-13-4-6-15-16(8-13)22-10-21-15/h3-8,12H,9-10H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one?
4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 327.41 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 126471739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).