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

C17H19N3O3S — CID 71700771

IUPAC4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)C(c2cccc(O)c2)S1
InChIInChI=1S/C17H19N3O3S/c1-10-18-16-14(15(24-10)11-3-2-4-13(21)9-11)17(22)19-20(16)12-5-7-23-8-6-12/h2-4,9,12,15,21H,5-8H2,1H3,(H,19,22)
InChIKeyDPPDTIIHBXCHNS-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.12
Rot. Bonds2

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

4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 71700771) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID71700771
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)C(c2cccc(O)c2)S1
InChIInChI=1S/C17H19N3O3S/c1-10-18-16-14(15(24-10)11-3-2-4-13(21)9-11)17(22)19-20(16)12-5-7-23-8-6-12/h2-4,9,12,15,21H,5-8H2,1H3,(H,19,22)
InChIKeyDPPDTIIHBXCHNS-UHFFFAOYSA-N
XLogP3.12
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 71700771) is 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-(3-hydroxyphenyl)-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(c2cccc(O)c2)S1.
What is the InChIKey of 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is DPPDTIIHBXCHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-18-16-14(15(24-10)11-3-2-4-13(21)9-11)17(22)19-20(16)12-5-7-23-8-6-12/h2-4,9,12,15,21H,5-8H2,1H3,(H,19,22).
What are the key properties of 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 345.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 71700771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).