diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate

C21H24N2O6S — CID 6532798

IUPACdiethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNCCN1C(=O)S/C(=C\c2ccc(C)cc2)C1=O)C(=O)OCC
InChIInChI=1S/C21H24N2O6S/c1-4-28-19(25)16(20(26)29-5-2)13-22-10-11-23-18(24)17(30-21(23)27)12-15-8-6-14(3)7-9-15/h6-9,12-13,22H,4-5,10-11H2,1-3H3/b17-12-
InChIKeyAIZMUXBHNMHFIZ-ATVHPVEESA-N
MW432.50 g/mol
LogP2.63
Rot. Bonds9

About diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate

diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate (PubChem CID 6532798) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate
PubChem CID6532798
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Namediethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNCCN1C(=O)S/C(=C\c2ccc(C)cc2)C1=O)C(=O)OCC
InChIInChI=1S/C21H24N2O6S/c1-4-28-19(25)16(20(26)29-5-2)13-22-10-11-23-18(24)17(30-21(23)27)12-15-8-6-14(3)7-9-15/h6-9,12-13,22H,4-5,10-11H2,1-3H3/b17-12-
InChIKeyAIZMUXBHNMHFIZ-ATVHPVEESA-N
XLogP2.63
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4029552
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide
CID 46543632
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
2,5-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-3-carboxamide
CID 35191615
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
2-[(5Z)-5-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 53329936
ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate
CID 171905484
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937
3-chloro-4-ethoxy-5-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 27513882

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate (CID 6532798) is diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate is CCOC(=O)C(=CNCCN1C(=O)S/C(=C\c2ccc(C)cc2)C1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate?
The InChIKey is AIZMUXBHNMHFIZ-ATVHPVEESA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-4-28-19(25)16(20(26)29-5-2)13-22-10-11-23-18(24)17(30-21(23)27)12-15-8-6-14(3)7-9-15/h6-9,12-13,22H,4-5,10-11H2,1-3H3/b17-12-.
What are the key properties of diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate?
diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate has a molecular weight of 432.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate is sourced from PubChem (CID 6532798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).