2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate

C17H19NO5S2 — CID 6215600

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccccc1SC
InChIInChI=1S/C17H19NO5S2/c1-3-22-16(20)10-15-18(14(19)11-25-15)8-9-23-17(21)12-6-4-5-7-13(12)24-2/h4-7,10H,3,8-9,11H2,1-2H3/b15-10-
InChIKeyXNUWSUJKQCZIIL-GDNBJRDFSA-N
MW381.48 g/mol
LogP2.55
Rot. Bonds7

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate (PubChem CID 6215600) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
PubChem CID6215600
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccccc1SC
InChIInChI=1S/C17H19NO5S2/c1-3-22-16(20)10-15-18(14(19)11-25-15)8-9-23-17(21)12-6-4-5-7-13(12)24-2/h4-7,10H,3,8-9,11H2,1-2H3/b15-10-
InChIKeyXNUWSUJKQCZIIL-GDNBJRDFSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate (CID 6215600) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccccc1SC.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate?
The InChIKey is XNUWSUJKQCZIIL-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-3-22-16(20)10-15-18(14(19)11-25-15)8-9-23-17(21)12-6-4-5-7-13(12)24-2/h4-7,10H,3,8-9,11H2,1-2H3/b15-10-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate has a molecular weight of 381.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 6215600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).