2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol

C23H27N3O2S — CID 137184596

IUPAC2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol
SMILESCc1ccc(C(C)C)c(O)c1/N=N/c1c(Cc2nccs2)ccc(C(C)C)c1O
InChIInChI=1S/C23H27N3O2S/c1-13(2)17-8-6-15(5)20(22(17)27)25-26-21-16(12-19-24-10-11-29-19)7-9-18(14(3)4)23(21)28/h6-11,13-14,27-28H,12H2,1-5H3/b26-25+
InChIKeySUJXYIUFFNSFEX-OCEACIFDSA-N
MW409.56 g/mol
LogP7.12
Rot. Bonds6

About 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol

2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol (PubChem CID 137184596) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol
PubChem CID137184596
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol
SMILESCc1ccc(C(C)C)c(O)c1/N=N/c1c(Cc2nccs2)ccc(C(C)C)c1O
InChIInChI=1S/C23H27N3O2S/c1-13(2)17-8-6-15(5)20(22(17)27)25-26-21-16(12-19-24-10-11-29-19)7-9-18(14(3)4)23(21)28/h6-11,13-14,27-28H,12H2,1-5H3/b26-25+
InChIKeySUJXYIUFFNSFEX-OCEACIFDSA-N
XLogP7.12
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol?
The IUPAC name of 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol (CID 137184596) is 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol.
What is the SMILES notation for 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol?
The canonical SMILES for 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol is Cc1ccc(C(C)C)c(O)c1/N=N/c1c(Cc2nccs2)ccc(C(C)C)c1O.
What is the InChIKey of 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol?
The InChIKey is SUJXYIUFFNSFEX-OCEACIFDSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-13(2)17-8-6-15(5)20(22(17)27)25-26-21-16(12-19-24-10-11-29-19)7-9-18(14(3)4)23(21)28/h6-11,13-14,27-28H,12H2,1-5H3/b26-25+.
What are the key properties of 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol?
2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol has a molecular weight of 409.56 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)phenyl]diazenyl]-3-methyl-6-propan-2-ylphenol is sourced from PubChem (CID 137184596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).