4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C21H25F2N3O4S — CID 71828830

IUPAC4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O4S/c1-11-24-18-16(19(27)25-26(18)13-7-8-29-21(2,3)10-13)17(31-11)12-5-6-14(30-20(22)23)15(9-12)28-4/h5-6,9,13,17,20H,7-8,10H2,1-4H3,(H,25,27)
InChIKeyRHCJLXXLEAAYNB-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.80
Rot. Bonds5

About 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 71828830) has the molecular formula C21H25F2N3O4S and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID71828830
Molecular FormulaC21H25F2N3O4S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Name4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O4S/c1-11-24-18-16(19(27)25-26(18)13-7-8-29-21(2,3)10-13)17(31-11)12-5-6-14(30-20(22)23)15(9-12)28-4/h5-6,9,13,17,20H,7-8,10H2,1-4H3,(H,25,27)
InChIKeyRHCJLXXLEAAYNB-UHFFFAOYSA-N
XLogP4.80
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 71828830) is 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)ccc1OC(F)F.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is RHCJLXXLEAAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S/c1-11-24-18-16(19(27)25-26(18)13-7-8-29-21(2,3)10-13)17(31-11)12-5-6-14(30-20(22)23)15(9-12)28-4/h5-6,9,13,17,20H,7-8,10H2,1-4H3,(H,25,27).
What are the key properties of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 453.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 71828830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).