4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C25H23NO4S2 — CID 54719993

IUPAC4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCc1nc(COc2ccc(-c3cc(O)c(Sc4ccccc4C(C)C)c(=O)o3)cc2)cs1
InChIInChI=1S/C25H23NO4S2/c1-15(2)20-6-4-5-7-23(20)32-24-21(27)12-22(30-25(24)28)17-8-10-19(11-9-17)29-13-18-14-31-16(3)26-18/h4-12,14-15,27H,13H2,1-3H3
InChIKeyNUEBWDDDZIHNER-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.63
Rot. Bonds7

About 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54719993) has the molecular formula C25H23NO4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54719993
Molecular FormulaC25H23NO4S2
Molecular Weight465.60 g/mol
Exact Mass465.11
IUPAC Name4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCc1nc(COc2ccc(-c3cc(O)c(Sc4ccccc4C(C)C)c(=O)o3)cc2)cs1
InChIInChI=1S/C25H23NO4S2/c1-15(2)20-6-4-5-7-23(20)32-24-21(27)12-22(30-25(24)28)17-8-10-19(11-9-17)29-13-18-14-31-16(3)26-18/h4-12,14-15,27H,13H2,1-3H3
InChIKeyNUEBWDDDZIHNER-UHFFFAOYSA-N
XLogP6.63
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54719993) is 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is Cc1nc(COc2ccc(-c3cc(O)c(Sc4ccccc4C(C)C)c(=O)o3)cc2)cs1.
What is the InChIKey of 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is NUEBWDDDZIHNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2/c1-15(2)20-6-4-5-7-23(20)32-24-21(27)12-22(30-25(24)28)17-8-10-19(11-9-17)29-13-18-14-31-16(3)26-18/h4-12,14-15,27H,13H2,1-3H3.
What are the key properties of 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 465.60 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54719993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).