N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide

C18H16FN3O4S2 — CID 4809346

IUPACN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
SMILESCc1csc(=O)n1CC(=O)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H16FN3O4S2/c1-11-10-27-17(25)22(11)9-15(23)20-6-7-21-16(24)14(28-18(21)26)8-12-2-4-13(19)5-3-12/h2-5,8,10H,6-7,9H2,1H3,(H,20,23)
InChIKeyZIRLLAXQIGJQAA-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.21
Rot. Bonds6

About N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide (PubChem CID 4809346) has the molecular formula C18H16FN3O4S2 and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
PubChem CID4809346
Molecular FormulaC18H16FN3O4S2
Molecular Weight421.48 g/mol
Exact Mass421.06
IUPAC NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
SMILESCc1csc(=O)n1CC(=O)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H16FN3O4S2/c1-11-10-27-17(25)22(11)9-15(23)20-6-7-21-16(24)14(28-18(21)26)8-12-2-4-13(19)5-3-12/h2-5,8,10H,6-7,9H2,1H3,(H,20,23)
InChIKeyZIRLLAXQIGJQAA-UHFFFAOYSA-N
XLogP2.21
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 30843712
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 27409969
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 8502754
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 3949583
3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 72694003
2-(2-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687024
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide?
The IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide (CID 4809346) is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide.
What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide?
The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide is Cc1csc(=O)n1CC(=O)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide?
The InChIKey is ZIRLLAXQIGJQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S2/c1-11-10-27-17(25)22(11)9-15(23)20-6-7-21-16(24)14(28-18(21)26)8-12-2-4-13(19)5-3-12/h2-5,8,10H,6-7,9H2,1H3,(H,20,23).
What are the key properties of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide?
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide is sourced from PubChem (CID 4809346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).