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

C16H17NO5S — CID 2100486

IUPACmethyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO5S/c1-3-22-15(19)8-14-17(13(18)10-23-14)9-11-4-6-12(7-5-11)16(20)21-2/h4-8H,3,9-10H2,1-2H3/b14-8-
InChIKeyQJMCPVFRLRMAST-ZSOIEALJSA-N
MW335.38 g/mol
LogP1.95
Rot. Bonds5

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

methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 2100486) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID2100486
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Namemethyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO5S/c1-3-22-15(19)8-14-17(13(18)10-23-14)9-11-4-6-12(7-5-11)16(20)21-2/h4-8H,3,9-10H2,1-2H3/b14-8-
InChIKeyQJMCPVFRLRMAST-ZSOIEALJSA-N
XLogP1.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 2100486) is methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate is CCOC(=O)/C=C1\SCC(=O)N1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is QJMCPVFRLRMAST-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-3-22-15(19)8-14-17(13(18)10-23-14)9-11-4-6-12(7-5-11)16(20)21-2/h4-8H,3,9-10H2,1-2H3/b14-8-.
What are the key properties of methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 335.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 2100486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).