(4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C15H14F3N3OS — CID 95392263

IUPAC(4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)[C@@H](c2ccc(F)c(F)c2F)S1
InChIInChI=1S/C15H14F3N3OS/c1-6(2)21-14-10(15(22)20-21)13(23-7(3)19-14)8-4-5-9(16)12(18)11(8)17/h4-6,13H,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyHUVRICCYRQHCNM-CYBMUJFWSA-N
MW341.36 g/mol
LogP4.06
Rot. Bonds2

About (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 95392263) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID95392263
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name(4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)[C@@H](c2ccc(F)c(F)c2F)S1
InChIInChI=1S/C15H14F3N3OS/c1-6(2)21-14-10(15(22)20-21)13(23-7(3)19-14)8-4-5-9(16)12(18)11(8)17/h4-6,13H,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyHUVRICCYRQHCNM-CYBMUJFWSA-N
XLogP4.06
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972866
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037628
(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
methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
CID 56761570
(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037625
(4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391053
(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037674
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391880
(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037620
(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390039
1-cycloheptyl-4-(3,4-difluorophenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972882
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 95392263) is (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C(C)C)[C@@H](c2ccc(F)c(F)c2F)S1.
What is the InChIKey of (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is HUVRICCYRQHCNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c1-6(2)21-14-10(15(22)20-21)13(23-7(3)19-14)8-4-5-9(16)12(18)11(8)17/h4-6,13H,1-3H3,(H,20,22)/t13-/m1/s1.
What are the key properties of (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 341.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 95392263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).