1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C18H21N3O3S — CID 53369507

IUPAC1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O3S/c1-10-19-17-15(18(23)20-21(17)12-5-3-4-6-12)16(25-10)11-7-8-13(22)14(9-11)24-2/h7-9,12,16,22H,3-6H2,1-2H3,(H,20,23)
InChIKeyIDLCHYKPXVFPNH-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.89
Rot. Bonds3

About 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 53369507) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID53369507
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O3S/c1-10-19-17-15(18(23)20-21(17)12-5-3-4-6-12)16(25-10)11-7-8-13(22)14(9-11)24-2/h7-9,12,16,22H,3-6H2,1-2H3,(H,20,23)
InChIKeyIDLCHYKPXVFPNH-UHFFFAOYSA-N
XLogP3.89
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 53369507) is 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O.
What is the InChIKey of 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is IDLCHYKPXVFPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-10-19-17-15(18(23)20-21(17)12-5-3-4-6-12)16(25-10)11-7-8-13(22)14(9-11)24-2/h7-9,12,16,22H,3-6H2,1-2H3,(H,20,23).
What are the key properties of 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 359.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 53369507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).