5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

C27H28N2O6S2 — CID 53307348

IUPAC5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C
InChIInChI=1S/C27H28N2O6S2/c1-18-21(17-35-22-10-8-20(9-11-22)25-16-26(30)29-36(25)31)6-4-7-23(18)24-12-13-27(28-19(24)2)34-14-5-15-37(3,32)33/h4,6-13,16H,5,14-15,17H2,1-3H3,(H,29,30)
InChIKeyVSHCBOIBABIMCQ-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.89
Rot. Bonds10

About 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 53307348) has the molecular formula C27H28N2O6S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID53307348
Molecular FormulaC27H28N2O6S2
Molecular Weight540.66 g/mol
Exact Mass540.14
IUPAC Name5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C
InChIInChI=1S/C27H28N2O6S2/c1-18-21(17-35-22-10-8-20(9-11-22)25-16-26(30)29-36(25)31)6-4-7-23(18)24-12-13-27(28-19(24)2)34-14-5-15-37(3,32)33/h4,6-13,16H,5,14-15,17H2,1-3H3,(H,29,30)
InChIKeyVSHCBOIBABIMCQ-UHFFFAOYSA-N
XLogP3.89
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 53307348) is 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is Cc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C.
What is the InChIKey of 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is VSHCBOIBABIMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S2/c1-18-21(17-35-22-10-8-20(9-11-22)25-16-26(30)29-36(25)31)6-4-7-23(18)24-12-13-27(28-19(24)2)34-14-5-15-37(3,32)33/h4,6-13,16H,5,14-15,17H2,1-3H3,(H,29,30).
What are the key properties of 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 540.66 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-methyl-3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 53307348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).