(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C17H17ClFN3O2S — CID 97263851

IUPAC(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@@H](c2c(F)cccc2Cl)S1
InChIInChI=1S/C17H17ClFN3O2S/c1-9-20-16-14(15(25-9)13-11(18)3-2-4-12(13)19)17(23)21-22(16)10-5-7-24-8-6-10/h2-4,10,15H,5-8H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeySXFWPEVNQABUMC-OAHLLOKOSA-N
MW381.86 g/mol
LogP4.21
Rot. Bonds2

About (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97263851) has the molecular formula C17H17ClFN3O2S and a molecular weight of 381.86 g/mol. Its IUPAC name is (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97263851
Molecular FormulaC17H17ClFN3O2S
Molecular Weight381.86 g/mol
Exact Mass381.07
IUPAC Name(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@@H](c2c(F)cccc2Cl)S1
InChIInChI=1S/C17H17ClFN3O2S/c1-9-20-16-14(15(25-9)13-11(18)3-2-4-12(13)19)17(23)21-22(16)10-5-7-24-8-6-10/h2-4,10,15H,5-8H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeySXFWPEVNQABUMC-OAHLLOKOSA-N
XLogP4.21
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264709
(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97266037
(4R)-6-methyl-1-(oxan-4-yl)-4-quinoxalin-6-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97265554
(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)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011
1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56761865
1-cyclohexyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56763006
(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
(4R)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264856
(4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264855
1-cycloheptyl-4-(3,4-difluorophenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972882
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97263851) is (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@@H](c2c(F)cccc2Cl)S1.
What is the InChIKey of (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is SXFWPEVNQABUMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S/c1-9-20-16-14(15(25-9)13-11(18)3-2-4-12(13)19)17(23)21-22(16)10-5-7-24-8-6-10/h2-4,10,15H,5-8H2,1H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 381.86 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97263851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).