methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C26H23N3O4S — CID 2341095

IUPACmethyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2\s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C26H23N3O4S/c1-17-5-11-20(12-6-17)29-24(31)22(15-18-7-9-19(10-8-18)26(32)33-2)34-25(29)21(16-27)23(30)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3/b22-15-,25-21+
InChIKeyMYENDEKMPZAXFQ-YCYAQFAISA-N
MW473.55 g/mol
LogP2.12
Rot. Bonds4

About methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2341095) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2341095
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Namemethyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2\s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C26H23N3O4S/c1-17-5-11-20(12-6-17)29-24(31)22(15-18-7-9-19(10-8-18)26(32)33-2)34-25(29)21(16-27)23(30)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3/b22-15-,25-21+
InChIKeyMYENDEKMPZAXFQ-YCYAQFAISA-N
XLogP2.12
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

(2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2341100
(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18209549
(2Z)-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
CID 2420909
methyl 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2372099
(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 91896426
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 2021104
(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18207005
methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 99709477
methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 5107677
methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2472888
(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56969722
(2Z)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2416058

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2341095) is methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=c2\s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is MYENDEKMPZAXFQ-YCYAQFAISA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17-5-11-20(12-6-17)29-24(31)22(15-18-7-9-19(10-8-18)26(32)33-2)34-25(29)21(16-27)23(30)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3/b22-15-,25-21+.
What are the key properties of methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 473.55 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2341095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).