ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H17ClN2O6S — CID 98145217

IUPACethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](N3C(=O)S/C(=C\c4ccc(Cl)cc4)C3=O)C2=O)cc1
InChIInChI=1S/C23H17ClN2O6S/c1-2-32-22(30)14-5-9-16(10-6-14)25-19(27)12-17(20(25)28)26-21(29)18(33-23(26)31)11-13-3-7-15(24)8-4-13/h3-11,17H,2,12H2,1H3/b18-11-/t17-/m0/s1
InChIKeyNSSMNSZVGPFDQT-PBXDPIQXSA-N
MW484.92 g/mol
LogP3.89
Rot. Bonds5

About ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 98145217) has the molecular formula C23H17ClN2O6S and a molecular weight of 484.92 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID98145217
Molecular FormulaC23H17ClN2O6S
Molecular Weight484.92 g/mol
Exact Mass484.05
IUPAC Nameethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](N3C(=O)S/C(=C\c4ccc(Cl)cc4)C3=O)C2=O)cc1
InChIInChI=1S/C23H17ClN2O6S/c1-2-32-22(30)14-5-9-16(10-6-14)25-19(27)12-17(20(25)28)26-21(29)18(33-23(26)31)11-13-3-7-15(24)8-4-13/h3-11,17H,2,12H2,1H3/b18-11-/t17-/m0/s1
InChIKeyNSSMNSZVGPFDQT-PBXDPIQXSA-N
XLogP3.89
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5293534
ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 16632583
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713903
1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione
CID 5293532
ethyl 4-[3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 16632566
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294187
methyl 4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1229000
methyl 4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1229001
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
CID 5298471
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746
ethyl 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713911

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 98145217) is ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](N3C(=O)S/C(=C\c4ccc(Cl)cc4)C3=O)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is NSSMNSZVGPFDQT-PBXDPIQXSA-N. The full InChI is InChI=1S/C23H17ClN2O6S/c1-2-32-22(30)14-5-9-16(10-6-14)25-19(27)12-17(20(25)28)26-21(29)18(33-23(26)31)11-13-3-7-15(24)8-4-13/h3-11,17H,2,12H2,1H3/b18-11-/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 484.92 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98145217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).