2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C24H25N3O3S — CID 126206964

IUPAC2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C24H25N3O3S/c1-17-4-6-19(7-5-17)15-25-22(28)16-27-23(29)21(31-24(27)30)14-18-8-10-20(11-9-18)26-12-2-3-13-26/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,25,28)/b21-14-
InChIKeyITWGBSLLFBORAK-STZFKDTASA-N
MW435.55 g/mol
LogP3.95
Rot. Bonds6

About 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 126206964) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID126206964
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C24H25N3O3S/c1-17-4-6-19(7-5-17)15-25-22(28)16-27-23(29)21(31-24(27)30)14-18-8-10-20(11-9-18)26-12-2-3-13-26/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,25,28)/b21-14-
InChIKeyITWGBSLLFBORAK-STZFKDTASA-N
XLogP3.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177487
methyl 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177486
2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 5455746
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6385306
2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126214789
(5E)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126352793
2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126175235
N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126219174
2-[(5Z)-5-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 53329936
N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 164625756
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1320701
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 126206964) is 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)cc3)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is ITWGBSLLFBORAK-STZFKDTASA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-17-4-6-19(7-5-17)15-25-22(28)16-27-23(29)21(31-24(27)30)14-18-8-10-20(11-9-18)26-12-2-3-13-26/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,25,28)/b21-14-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 435.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 126206964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).