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

C32H29NO5S2 — CID 54714415

IUPAC5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one
SMILESO=C1OC(Cc2ccccc2)(Cc2ccccc2)C(O)=C1C(c1cccc(CS(=O)(=O)c2cscn2)c1)C1CC1
InChIInChI=1S/C32H29NO5S2/c34-30-29(31(35)38-32(30,17-22-8-3-1-4-9-22)18-23-10-5-2-6-11-23)28(25-14-15-25)26-13-7-12-24(16-26)20-40(36,37)27-19-39-21-33-27/h1-13,16,19,21,25,28,34H,14-15,17-18,20H2
InChIKeyQJZNZDCNBZVCFN-UHFFFAOYSA-N
MW571.72 g/mol
LogP6.20
Rot. Bonds10

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

5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one (PubChem CID 54714415) has the molecular formula C32H29NO5S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one.

Molecular Properties

Compound Name5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one
PubChem CID54714415
Molecular FormulaC32H29NO5S2
Molecular Weight571.72 g/mol
Exact Mass571.15
IUPAC Name5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one
SMILESO=C1OC(Cc2ccccc2)(Cc2ccccc2)C(O)=C1C(c1cccc(CS(=O)(=O)c2cscn2)c1)C1CC1
InChIInChI=1S/C32H29NO5S2/c34-30-29(31(35)38-32(30,17-22-8-3-1-4-9-22)18-23-10-5-2-6-11-23)28(25-14-15-25)26-13-7-12-24(16-26)20-40(36,37)27-19-39-21-33-27/h1-13,16,19,21,25,28,34H,14-15,17-18,20H2
InChIKeyQJZNZDCNBZVCFN-UHFFFAOYSA-N
XLogP6.20
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one?
The IUPAC name of 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one (CID 54714415) is 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one.
What is the SMILES notation for 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one?
The canonical SMILES for 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one is O=C1OC(Cc2ccccc2)(Cc2ccccc2)C(O)=C1C(c1cccc(CS(=O)(=O)c2cscn2)c1)C1CC1.
What is the InChIKey of 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one?
The InChIKey is QJZNZDCNBZVCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO5S2/c34-30-29(31(35)38-32(30,17-22-8-3-1-4-9-22)18-23-10-5-2-6-11-23)28(25-14-15-25)26-13-7-12-24(16-26)20-40(36,37)27-19-39-21-33-27/h1-13,16,19,21,25,28,34H,14-15,17-18,20H2.
What are the key properties of 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one?
5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one has a molecular weight of 571.72 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-3-[cyclopropyl-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]methyl]-4-hydroxyfuran-2-one is sourced from PubChem (CID 54714415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).