(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

C16H17NO5S2 — CID 8725057

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C16H17NO5S2/c18-16(10-23-13-6-7-24(19,20)11-13)21-9-15-17-8-14(22-15)12-4-2-1-3-5-12/h1-5,8,13H,6-7,9-11H2/t13-/m0/s1
InChIKeyBDPLIVHLYJHBJG-ZDUSSCGKSA-N
MW367.45 g/mol
LogP2.31
Rot. Bonds6

About (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8725057) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8725057
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C16H17NO5S2/c18-16(10-23-13-6-7-24(19,20)11-13)21-9-15-17-8-14(22-15)12-4-2-1-3-5-12/h1-5,8,13H,6-7,9-11H2/t13-/m0/s1
InChIKeyBDPLIVHLYJHBJG-ZDUSSCGKSA-N
XLogP2.31
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8725057) is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is O=C(CS[C@H]1CCS(=O)(=O)C1)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is BDPLIVHLYJHBJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO5S2/c18-16(10-23-13-6-7-24(19,20)11-13)21-9-15-17-8-14(22-15)12-4-2-1-3-5-12/h1-5,8,13H,6-7,9-11H2/t13-/m0/s1.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 367.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8725057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).