3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one

C25H33NO5S2 — CID 54714392

IUPAC3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cscn3)c2)C(C)(C)C)=C1O
InChIInChI=1S/C25H33NO5S2/c1-6-11-25(12-7-2)22(27)20(23(28)31-25)21(24(3,4)5)18-10-8-9-17(13-18)15-33(29,30)19-14-32-16-26-19/h8-10,13-14,16,21,27H,6-7,11-12,15H2,1-5H3
InChIKeyQUGHMMQELWZSNM-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.95
Rot. Bonds9

About 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one

3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one (PubChem CID 54714392) has the molecular formula C25H33NO5S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one.

Molecular Properties

Compound Name3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
PubChem CID54714392
Molecular FormulaC25H33NO5S2
Molecular Weight491.68 g/mol
Exact Mass491.18
IUPAC Name3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cscn3)c2)C(C)(C)C)=C1O
InChIInChI=1S/C25H33NO5S2/c1-6-11-25(12-7-2)22(27)20(23(28)31-25)21(24(3,4)5)18-10-8-9-17(13-18)15-33(29,30)19-14-32-16-26-19/h8-10,13-14,16,21,27H,6-7,11-12,15H2,1-5H3
InChIKeyQUGHMMQELWZSNM-UHFFFAOYSA-N
XLogP5.95
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The IUPAC name of 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one (CID 54714392) is 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one.
What is the SMILES notation for 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The canonical SMILES for 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one is CCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cscn3)c2)C(C)(C)C)=C1O.
What is the InChIKey of 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The InChIKey is QUGHMMQELWZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S2/c1-6-11-25(12-7-2)22(27)20(23(28)31-25)21(24(3,4)5)18-10-8-9-17(13-18)15-33(29,30)19-14-32-16-26-19/h8-10,13-14,16,21,27H,6-7,11-12,15H2,1-5H3.
What are the key properties of 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one has a molecular weight of 491.68 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one is sourced from PubChem (CID 54714392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).