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

C24H29NO5S2 — CID 54714413

IUPAC3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cscn3)c2)C2CC2)=C1O
InChIInChI=1S/C24H29NO5S2/c1-3-10-24(11-4-2)22(26)21(23(27)30-24)20(17-8-9-17)18-7-5-6-16(12-18)14-32(28,29)19-13-31-15-25-19/h5-7,12-13,15,17,20,26H,3-4,8-11,14H2,1-2H3
InChIKeyYZFXPXMCWGUGHN-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.32
Rot. Bonds10

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

3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one (PubChem CID 54714413) has the molecular formula C24H29NO5S2 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one
PubChem CID54714413
Molecular FormulaC24H29NO5S2
Molecular Weight475.63 g/mol
Exact Mass475.15
IUPAC Name3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cscn3)c2)C2CC2)=C1O
InChIInChI=1S/C24H29NO5S2/c1-3-10-24(11-4-2)22(26)21(23(27)30-24)20(17-8-9-17)18-7-5-6-16(12-18)14-32(28,29)19-13-31-15-25-19/h5-7,12-13,15,17,20,26H,3-4,8-11,14H2,1-2H3
InChIKeyYZFXPXMCWGUGHN-UHFFFAOYSA-N
XLogP5.32
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The IUPAC name of 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one (CID 54714413) is 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one.
What is the SMILES notation for 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The canonical SMILES for 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one is CCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cscn3)c2)C2CC2)=C1O.
What is the InChIKey of 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The InChIKey is YZFXPXMCWGUGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S2/c1-3-10-24(11-4-2)22(26)21(23(27)30-24)20(17-8-9-17)18-7-5-6-16(12-18)14-32(28,29)19-13-31-15-25-19/h5-7,12-13,15,17,20,26H,3-4,8-11,14H2,1-2H3.
What are the key properties of 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one has a molecular weight of 475.63 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one is sourced from PubChem (CID 54714413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).