S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate

C17H19NO4S2 — CID 57038327

IUPACS-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate
SMILESC#CCOc1ccccc1OCC1SCCN1C(=O)CSC(C)=O
InChIInChI=1S/C17H19NO4S2/c1-3-9-21-14-6-4-5-7-15(14)22-11-17-18(8-10-23-17)16(20)12-24-13(2)19/h1,4-7,17H,8-12H2,2H3
InChIKeyXUMBDSAOJPMGMC-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.26
Rot. Bonds7

About S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate

S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate (PubChem CID 57038327) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate
PubChem CID57038327
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC NameS-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate
SMILESC#CCOc1ccccc1OCC1SCCN1C(=O)CSC(C)=O
InChIInChI=1S/C17H19NO4S2/c1-3-9-21-14-6-4-5-7-15(14)22-11-17-18(8-10-23-17)16(20)12-24-13(2)19/h1,4-7,17H,8-12H2,2H3
InChIKeyXUMBDSAOJPMGMC-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate (CID 57038327) is S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate is C#CCOc1ccccc1OCC1SCCN1C(=O)CSC(C)=O.
What is the InChIKey of S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate?
The InChIKey is XUMBDSAOJPMGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-3-9-21-14-6-4-5-7-15(14)22-11-17-18(8-10-23-17)16(20)12-24-13(2)19/h1,4-7,17H,8-12H2,2H3.
What are the key properties of S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate?
S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate has a molecular weight of 365.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate is sourced from PubChem (CID 57038327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).