3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one

C24H22N2O6S — CID 70867283

IUPAC3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one
SMILESCS(=O)c1ccc(Oc2cc(OC3CCOC3=O)cc(-c3ccc(C4=NCCO4)[nH]3)c2)cc1
InChIInChI=1S/C24H22N2O6S/c1-33(28)19-4-2-16(3-5-19)31-17-12-15(13-18(14-17)32-22-8-10-30-24(22)27)20-6-7-21(26-20)23-25-9-11-29-23/h2-7,12-14,22,26H,8-11H2,1H3
InChIKeyUASAMHQXXHQKGP-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.68
Rot. Bonds7

About 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one

3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one (PubChem CID 70867283) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one
PubChem CID70867283
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one
SMILESCS(=O)c1ccc(Oc2cc(OC3CCOC3=O)cc(-c3ccc(C4=NCCO4)[nH]3)c2)cc1
InChIInChI=1S/C24H22N2O6S/c1-33(28)19-4-2-16(3-5-19)31-17-12-15(13-18(14-17)32-22-8-10-30-24(22)27)20-6-7-21(26-20)23-25-9-11-29-23/h2-7,12-14,22,26H,8-11H2,1H3
InChIKeyUASAMHQXXHQKGP-UHFFFAOYSA-N
XLogP3.68
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one?
The IUPAC name of 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one (CID 70867283) is 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one?
The canonical SMILES for 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one is CS(=O)c1ccc(Oc2cc(OC3CCOC3=O)cc(-c3ccc(C4=NCCO4)[nH]3)c2)cc1.
What is the InChIKey of 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one?
The InChIKey is UASAMHQXXHQKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-33(28)19-4-2-16(3-5-19)31-17-12-15(13-18(14-17)32-22-8-10-30-24(22)27)20-6-7-21(26-20)23-25-9-11-29-23/h2-7,12-14,22,26H,8-11H2,1H3.
What are the key properties of 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one?
3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one has a molecular weight of 466.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-(4-methylsulfinylphenoxy)phenoxy]oxolan-2-one is sourced from PubChem (CID 70867283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).