3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one

C27H27NO4S2 — CID 54719996

IUPAC3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one
SMILESCc1ccc(C(C)(C)C)c(Sc2c(O)cc(-c3ccc(OCc4csc(C)n4)cc3)oc2=O)c1
InChIInChI=1S/C27H27NO4S2/c1-16-6-11-21(27(3,4)5)24(12-16)34-25-22(29)13-23(32-26(25)30)18-7-9-20(10-8-18)31-14-19-15-33-17(2)28-19/h6-13,15,29H,14H2,1-5H3
InChIKeyGXAFXICMXFCYOI-UHFFFAOYSA-N
MW493.65 g/mol
LogP7.11
Rot. Bonds6

About 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one

3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one (PubChem CID 54719996) has the molecular formula C27H27NO4S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one
PubChem CID54719996
Molecular FormulaC27H27NO4S2
Molecular Weight493.65 g/mol
Exact Mass493.14
IUPAC Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one
SMILESCc1ccc(C(C)(C)C)c(Sc2c(O)cc(-c3ccc(OCc4csc(C)n4)cc3)oc2=O)c1
InChIInChI=1S/C27H27NO4S2/c1-16-6-11-21(27(3,4)5)24(12-16)34-25-22(29)13-23(32-26(25)30)18-7-9-20(10-8-18)31-14-19-15-33-17(2)28-19/h6-13,15,29H,14H2,1-5H3
InChIKeyGXAFXICMXFCYOI-UHFFFAOYSA-N
XLogP7.11
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one?
The IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one (CID 54719996) is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one is Cc1ccc(C(C)(C)C)c(Sc2c(O)cc(-c3ccc(OCc4csc(C)n4)cc3)oc2=O)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one?
The InChIKey is GXAFXICMXFCYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S2/c1-16-6-11-21(27(3,4)5)24(12-16)34-25-22(29)13-23(32-26(25)30)18-7-9-20(10-8-18)31-14-19-15-33-17(2)28-19/h6-13,15,29H,14H2,1-5H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one?
3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one has a molecular weight of 493.65 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-one is sourced from PubChem (CID 54719996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).