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

C16H18FN3O2S — CID 95392016

IUPAC(4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)c(F)c1
InChIInChI=1S/C16H18FN3O2S/c1-8(2)20-15-13(16(21)19-20)14(23-9(3)18-15)11-6-5-10(22-4)7-12(11)17/h5-8,14H,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyDRWJFBVTHZFVBA-CQSZACIVSA-N
MW335.40 g/mol
LogP3.79
Rot. Bonds3

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

(4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 95392016) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID95392016
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name(4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)c(F)c1
InChIInChI=1S/C16H18FN3O2S/c1-8(2)20-15-13(16(21)19-20)14(23-9(3)18-15)11-6-5-10(22-4)7-12(11)17/h5-8,14H,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyDRWJFBVTHZFVBA-CQSZACIVSA-N
XLogP3.79
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 95392016) is (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)c(F)c1.
What is the InChIKey of (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is DRWJFBVTHZFVBA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-8(2)20-15-13(16(21)19-20)14(23-9(3)18-15)11-6-5-10(22-4)7-12(11)17/h5-8,14H,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 335.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 95392016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).