N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C21H24ClN3O4S — CID 55884317

IUPACN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC1C(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H24ClN3O4S/c1-13(2)19(27)24-10-3-4-16(24)18(26)23-9-11-25-20(28)17(30-21(25)29)12-14-5-7-15(22)8-6-14/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,23,26)/b17-12+
InChIKeyISBIGPHSROMCMP-SFQUDFHCSA-N
MW449.96 g/mol
LogP3.14
Rot. Bonds6

About N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 55884317) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID55884317
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC1C(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H24ClN3O4S/c1-13(2)19(27)24-10-3-4-16(24)18(26)23-9-11-25-20(28)17(30-21(25)29)12-14-5-7-15(22)8-6-14/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,23,26)/b17-12+
InChIKeyISBIGPHSROMCMP-SFQUDFHCSA-N
XLogP3.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55338156
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 55973768
1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 16547499
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide
CID 55883057
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyclopentylsulfonylpropanamide
CID 55755573
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide
CID 46543632
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4844563

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 55884317) is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CC(C)C(=O)N1CCCC1C(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is ISBIGPHSROMCMP-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-13(2)19(27)24-10-3-4-16(24)18(26)23-9-11-25-20(28)17(30-21(25)29)12-14-5-7-15(22)8-6-14/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,23,26)/b17-12+.
What are the key properties of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55884317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).