5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

C27H32N2O6S — CID 123242084

About 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 123242084) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

• Compound Name: 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• PubChem CID: 123242084
• Molecular Formula: C27H32N2O6S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.20
• IUPAC Name: 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• SMILES: Cc1nc(OCCC(C)(C)O)ccc1OC1C=C(COc2ccc(C3=CC(=O)NS3=O)cc2)CCC1
• InChI: InChI=1S/C27H32N2O6S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32/h7-12,15-16,22,31H,4-6,13-14,17H2,1-3H3,(H,29,30)
• InChIKey: SMFTZOHAVZSFLI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The IUPAC name of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 123242084) is 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

What is the SMILES notation for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The canonical SMILES for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is Cc1nc(OCCC(C)(C)O)ccc1OC1C=C(COc2ccc(C3=CC(=O)NS3=O)cc2)CCC1.

What is the InChIKey of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The InChIKey is SMFTZOHAVZSFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32/h7-12,15-16,22,31H,4-6,13-14,17H2,1-3H3,(H,29,30).

What are the key properties of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 512.63 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 123242084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).