(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C21H24ClN3O4S — CID 97425719

IUPAC(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc(Cl)cc3c2OCOC3)S1
InChIInChI=1S/C21H24ClN3O4S/c1-11-23-19-16(20(26)24-25(19)14-4-5-29-21(2,3)8-14)18(30-11)15-7-13(22)6-12-9-27-10-28-17(12)15/h6-7,14,18H,4-5,8-10H2,1-3H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyNZFNCZMJHHAUTC-KSSFIOAISA-N
MW449.96 g/mol
LogP4.71
Rot. Bonds2

About (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97425719) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97425719
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc(Cl)cc3c2OCOC3)S1
InChIInChI=1S/C21H24ClN3O4S/c1-11-23-19-16(20(26)24-25(19)14-4-5-29-21(2,3)8-14)18(30-11)15-7-13(22)6-12-9-27-10-28-17(12)15/h6-7,14,18H,4-5,8-10H2,1-3H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyNZFNCZMJHHAUTC-KSSFIOAISA-N
XLogP4.71
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-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-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 71829443
(4R)-4-(2,4-dichlorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426438
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426117
7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 97425835
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426254
1-(2,2-dimethyloxan-4-yl)-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 71828738
4-(3,4-difluorophenyl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 75356647
(4S)-4-(4-bromo-2-fluorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426020
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-quinoxalin-5-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426120
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426139
(4R)-4-(2,3-dimethoxyphenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267010
4-[(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoic acid
CID 97426652

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97425719) is (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc(Cl)cc3c2OCOC3)S1.
What is the InChIKey of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is NZFNCZMJHHAUTC-KSSFIOAISA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-11-23-19-16(20(26)24-25(19)14-4-5-29-21(2,3)8-14)18(30-11)15-7-13(22)6-12-9-27-10-28-17(12)15/h6-7,14,18H,4-5,8-10H2,1-3H3,(H,24,26)/t14-,18-/m0/s1.
What are the key properties of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 449.96 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97425719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).