4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol

C28H26N2O2S — CID 171073754

IUPAC4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol
SMILESCc1cc(-c2ccc3c(c2)Sc2cc(-c4cc(C)c(O)c(C)c4)cnc2N3C)cc(C)c1O
InChIInChI=1S/C28H26N2O2S/c1-15-8-20(9-16(2)26(15)31)19-6-7-23-24(12-19)33-25-13-22(14-29-28(25)30(23)5)21-10-17(3)27(32)18(4)11-21/h6-14,31-32H,1-5H3
InChIKeyOJYMGOKFNJKDNJ-UHFFFAOYSA-N
MW454.60 g/mol
LogP7.29
Rot. Bonds2

About 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol

4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol (PubChem CID 171073754) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol
PubChem CID171073754
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol
SMILESCc1cc(-c2ccc3c(c2)Sc2cc(-c4cc(C)c(O)c(C)c4)cnc2N3C)cc(C)c1O
InChIInChI=1S/C28H26N2O2S/c1-15-8-20(9-16(2)26(15)31)19-6-7-23-24(12-19)33-25-13-22(14-29-28(25)30(23)5)21-10-17(3)27(32)18(4)11-21/h6-14,31-32H,1-5H3
InChIKeyOJYMGOKFNJKDNJ-UHFFFAOYSA-N
XLogP7.29
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol?
The IUPAC name of 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol (CID 171073754) is 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol?
The canonical SMILES for 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol is Cc1cc(-c2ccc3c(c2)Sc2cc(-c4cc(C)c(O)c(C)c4)cnc2N3C)cc(C)c1O.
What is the InChIKey of 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol?
The InChIKey is OJYMGOKFNJKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-15-8-20(9-16(2)26(15)31)19-6-7-23-24(12-19)33-25-13-22(14-29-28(25)30(23)5)21-10-17(3)27(32)18(4)11-21/h6-14,31-32H,1-5H3.
What are the key properties of 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol?
4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol has a molecular weight of 454.60 g/mol, XLogP of 7.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol is sourced from PubChem (CID 171073754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).