2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C19H13ClFN3O4S — CID 2062486

IUPAC2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFN3O4S/c20-11-1-5-13(6-2-11)22-16(25)9-15-18(27)24(19(28)29-15)10-17(26)23-14-7-3-12(21)4-8-14/h1-9H,10H2,(H,22,25)(H,23,26)/b15-9-
InChIKeyOCFAIVYRUUUZMC-DHDCSXOGSA-N
MW433.85 g/mol
LogP3.64
Rot. Bonds5

About 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 2062486) has the molecular formula C19H13ClFN3O4S and a molecular weight of 433.85 g/mol. Its IUPAC name is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
PubChem CID2062486
Molecular FormulaC19H13ClFN3O4S
Molecular Weight433.85 g/mol
Exact Mass433.03
IUPAC Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFN3O4S/c20-11-1-5-13(6-2-11)22-16(25)9-15-18(27)24(19(28)29-15)10-17(26)23-14-7-3-12(21)4-8-14/h1-9H,10H2,(H,22,25)(H,23,26)/b15-9-
InChIKeyOCFAIVYRUUUZMC-DHDCSXOGSA-N
XLogP3.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 2062486) is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is OCFAIVYRUUUZMC-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H13ClFN3O4S/c20-11-1-5-13(6-2-11)22-16(25)9-15-18(27)24(19(28)29-15)10-17(26)23-14-7-3-12(21)4-8-14/h1-9H,10H2,(H,22,25)(H,23,26)/b15-9-.
What are the key properties of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 433.85 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2062486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).