4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol

C25H20FN3O2S — CID 26415965

IUPAC4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C25H20FN3O2S/c1-15-22-23(17-8-13-20(30)21(14-17)31-2)32-25(16-6-4-3-5-7-16)27-24(22)29(28-15)19-11-9-18(26)10-12-19/h3-14,23,30H,1-2H3/t23-/m0/s1
InChIKeyBSGHOHBOPYHINF-QHCPKHFHSA-N
MW445.52 g/mol
LogP5.95
Rot. Bonds4

About 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol

4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol (PubChem CID 26415965) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol
PubChem CID26415965
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Name4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C25H20FN3O2S/c1-15-22-23(17-8-13-20(30)21(14-17)31-2)32-25(16-6-4-3-5-7-16)27-24(22)29(28-15)19-11-9-18(26)10-12-19/h3-14,23,30H,1-2H3/t23-/m0/s1
InChIKeyBSGHOHBOPYHINF-QHCPKHFHSA-N
XLogP5.95
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol?
The IUPAC name of 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol (CID 26415965) is 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol is COc1cc([C@@H]2SC(c3ccccc3)=Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O.
What is the InChIKey of 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol?
The InChIKey is BSGHOHBOPYHINF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-15-22-23(17-8-13-20(30)21(14-17)31-2)32-25(16-6-4-3-5-7-16)27-24(22)29(28-15)19-11-9-18(26)10-12-19/h3-14,23,30H,1-2H3/t23-/m0/s1.
What are the key properties of 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol?
4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol has a molecular weight of 445.52 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol is sourced from PubChem (CID 26415965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).