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

C23H24FN3O3S — CID 91972801

IUPAC4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cccc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-13(2)27-22-19(23(28)26-27)21(31-14(3)25-22)17-6-5-7-18(29-4)20(17)30-12-15-8-10-16(24)11-9-15/h5-11,13,21H,12H2,1-4H3,(H,26,28)
InChIKeySTOIZOANMHTBKQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.37
Rot. Bonds6

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

4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 91972801) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID91972801
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cccc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-13(2)27-22-19(23(28)26-27)21(31-14(3)25-22)17-6-5-7-18(29-4)20(17)30-12-15-8-10-16(24)11-9-15/h5-11,13,21H,12H2,1-4H3,(H,26,28)
InChIKeySTOIZOANMHTBKQ-UHFFFAOYSA-N
XLogP5.37
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 91972801) is 4-[2-[(4-fluorophenyl)methoxy]-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-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cccc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is STOIZOANMHTBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-13(2)27-22-19(23(28)26-27)21(31-14(3)25-22)17-6-5-7-18(29-4)20(17)30-12-15-8-10-16(24)11-9-15/h5-11,13,21H,12H2,1-4H3,(H,26,28).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 441.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 91972801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).