ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate

C29H25N3O5S — CID 98148520

IUPACethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H25N3O5S/c1-3-37-29(35)20-11-9-19(10-12-20)17-25-27(34)32(22-7-5-4-6-8-22)28(38-25)24(18-30)26(33)31-21-13-15-23(36-2)16-14-21/h4-16,25H,3,17H2,1-2H3,(H,31,33)/b28-24-/t25-/m1/s1
InChIKeyVHPLHQIXQIHUBE-IEQIIXMPSA-N
MW527.60 g/mol
LogP4.94
Rot. Bonds8

About ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate

ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 98148520) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID98148520
Molecular FormulaC29H25N3O5S
Molecular Weight527.60 g/mol
Exact Mass527.15
IUPAC Nameethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H25N3O5S/c1-3-37-29(35)20-11-9-19(10-12-20)17-25-27(34)32(22-7-5-4-6-8-22)28(38-25)24(18-30)26(33)31-21-13-15-23(36-2)16-14-21/h4-16,25H,3,17H2,1-2H3,(H,31,33)/b28-24-/t25-/m1/s1
InChIKeyVHPLHQIXQIHUBE-IEQIIXMPSA-N
XLogP4.94
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 3695446
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995178
ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate
CID 98142990
ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate
CID 4871592
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875738
(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 18875527
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875505
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875535
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate (CID 98148520) is ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is VHPLHQIXQIHUBE-IEQIIXMPSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-3-37-29(35)20-11-9-19(10-12-20)17-25-27(34)32(22-7-5-4-6-8-22)28(38-25)24(18-30)26(33)31-21-13-15-23(36-2)16-14-21/h4-16,25H,3,17H2,1-2H3,(H,31,33)/b28-24-/t25-/m1/s1.
What are the key properties of ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 527.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 98148520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).