1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone

C17H21N3O3S — CID 126809659

IUPAC1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCS(=O)(=O)c3c2c(C)nn3C)cc1C
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-14(9-12(11)2)10-15(21)20-7-8-24(22,23)17-16(20)13(3)18-19(17)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyHZCVGXPJPDZDST-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.71
Rot. Bonds2

About 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone

1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone (PubChem CID 126809659) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone
PubChem CID126809659
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCS(=O)(=O)c3c2c(C)nn3C)cc1C
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-14(9-12(11)2)10-15(21)20-7-8-24(22,23)17-16(20)13(3)18-19(17)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyHZCVGXPJPDZDST-UHFFFAOYSA-N
XLogP1.71
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone (CID 126809659) is 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CCS(=O)(=O)c3c2c(C)nn3C)cc1C.
What is the InChIKey of 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is HZCVGXPJPDZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-5-6-14(9-12(11)2)10-15(21)20-7-8-24(22,23)17-16(20)13(3)18-19(17)4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone?
1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 347.44 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-7,7-dioxo-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 126809659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).