(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one

C20H17NO3S — CID 9451345

IUPAC(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Sc2nc(-c3ccccc3)c(-c3ccccc3)o2)C(=O)O1
InChIInChI=1S/C20H17NO3S/c1-13-12-16(19(22)23-13)25-20-21-17(14-8-4-2-5-9-14)18(24-20)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/t13-,16+/m0/s1
InChIKeySOIHZPDWALMKBI-XJKSGUPXSA-N
MW351.43 g/mol
LogP4.80
Rot. Bonds4

About (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one

(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one (PubChem CID 9451345) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
PubChem CID9451345
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Sc2nc(-c3ccccc3)c(-c3ccccc3)o2)C(=O)O1
InChIInChI=1S/C20H17NO3S/c1-13-12-16(19(22)23-13)25-20-21-17(14-8-4-2-5-9-14)18(24-20)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/t13-,16+/m0/s1
InChIKeySOIHZPDWALMKBI-XJKSGUPXSA-N
XLogP4.80
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one (CID 9451345) is (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one is C[C@H]1C[C@@H](Sc2nc(-c3ccccc3)c(-c3ccccc3)o2)C(=O)O1.
What is the InChIKey of (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
The InChIKey is SOIHZPDWALMKBI-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13-12-16(19(22)23-13)25-20-21-17(14-8-4-2-5-9-14)18(24-20)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/t13-,16+/m0/s1.
What are the key properties of (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one has a molecular weight of 351.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 9451345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).