2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

C22H20FN3O3S — CID 5455746

IUPAC2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1F
InChIInChI=1S/C22H20FN3O3S/c23-17-5-1-2-6-18(17)24-20(27)14-26-21(28)19(30-22(26)29)13-15-7-9-16(10-8-15)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27)/b19-13+
InChIKeyVKOFLALXIRCLDY-CPNJWEJPSA-N
MW425.49 g/mol
LogP4.10
Rot. Bonds5

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

2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 5455746) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID5455746
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1F
InChIInChI=1S/C22H20FN3O3S/c23-17-5-1-2-6-18(17)24-20(27)14-26-21(28)19(30-22(26)29)13-15-7-9-16(10-8-15)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27)/b19-13+
InChIKeyVKOFLALXIRCLDY-CPNJWEJPSA-N
XLogP4.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.10
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

2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126214789
N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126234762
methyl 2-[4-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2909766
2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126175235
N-(2-fluorophenyl)-2-[(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249770
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
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
N-(2-fluorophenyl)-2-[5-[(4-methoxy-3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2909219
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 126387508
2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 126206964

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (CID 5455746) is 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1F.
What is the InChIKey of 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is VKOFLALXIRCLDY-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-17-5-1-2-6-18(17)24-20(27)14-26-21(28)19(30-22(26)29)13-15-7-9-16(10-8-15)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27)/b19-13+.
What are the key properties of 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 5455746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).