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

C17H19F2N3O3S — CID 56762994

IUPAC4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O3S/c1-8(2)22-15-13(16(23)21-22)14(26-9(3)20-15)10-5-6-11(25-17(18)19)12(7-10)24-4/h5-8,14,17H,1-4H3,(H,21,23)
InChIKeyIKYVWRYHXTUACE-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.25
Rot. Bonds5

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

4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 56762994) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID56762994
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Name4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O3S/c1-8(2)22-15-13(16(23)21-22)14(26-9(3)20-15)10-5-6-11(25-17(18)19)12(7-10)24-4/h5-8,14,17H,1-4H3,(H,21,23)
InChIKeyIKYVWRYHXTUACE-UHFFFAOYSA-N
XLogP4.25
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 56762994) is 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is IKYVWRYHXTUACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-8(2)22-15-13(16(23)21-22)14(26-9(3)20-15)10-5-6-11(25-17(18)19)12(7-10)24-4/h5-8,14,17H,1-4H3,(H,21,23).
What are the key properties of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 383.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 56762994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).