methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C29H22N2O5S — CID 5107677

IUPACmethyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOc1ccc(-n2c(=C(C#N)C(=O)c3ccccc3)sc(=Cc3ccc(C(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C29H22N2O5S/c1-3-36-23-15-13-22(14-16-23)31-27(33)25(17-19-9-11-21(12-10-19)29(34)35-2)37-28(31)24(18-30)26(32)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3
InChIKeyYNPLVYLASYJFLM-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 5107677) has the molecular formula C29H22N2O5S and a molecular weight of 510.57 g/mol. Its IUPAC name is methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID5107677
Molecular FormulaC29H22N2O5S
Molecular Weight510.57 g/mol
Exact Mass510.12
IUPAC Namemethyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOc1ccc(-n2c(=C(C#N)C(=O)c3ccccc3)sc(=Cc3ccc(C(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C29H22N2O5S/c1-3-36-23-15-13-22(14-16-23)31-27(33)25(17-19-9-11-21(12-10-19)29(34)35-2)37-28(31)24(18-30)26(32)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3
InChIKeyYNPLVYLASYJFLM-UHFFFAOYSA-N
XLogP3.47
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 5107677) is methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCOc1ccc(-n2c(=C(C#N)C(=O)c3ccccc3)sc(=Cc3ccc(C(=O)OC)cc3)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is YNPLVYLASYJFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5S/c1-3-36-23-15-13-22(14-16-23)31-27(33)25(17-19-9-11-21(12-10-19)29(34)35-2)37-28(31)24(18-30)26(32)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3.
What are the key properties of methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 510.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 5107677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).