2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide

C21H19ClFN3O2S — CID 45143242

IUPAC2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(Cl)c1C
InChIInChI=1S/C21H19ClFN3O2S/c1-3-11-26-20(28)18(12-19(27)24-17-9-5-4-8-15(17)23)29-21(26)25-16-10-6-7-14(22)13(16)2/h3-10,18H,1,11-12H2,2H3,(H,24,27)/b25-21-
InChIKeyAGFFXQWYTMRIJS-DAFNUICNSA-N
MW431.92 g/mol
LogP4.93
Rot. Bonds6

About 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide

2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 45143242) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
PubChem CID45143242
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(Cl)c1C
InChIInChI=1S/C21H19ClFN3O2S/c1-3-11-26-20(28)18(12-19(27)24-17-9-5-4-8-15(17)23)29-21(26)25-16-10-6-7-14(22)13(16)2/h3-10,18H,1,11-12H2,2H3,(H,24,27)/b25-21-
InChIKeyAGFFXQWYTMRIJS-DAFNUICNSA-N
XLogP4.93
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (CID 45143242) is 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(Cl)c1C.
What is the InChIKey of 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is AGFFXQWYTMRIJS-DAFNUICNSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c1-3-11-26-20(28)18(12-19(27)24-17-9-5-4-8-15(17)23)29-21(26)25-16-10-6-7-14(22)13(16)2/h3-10,18H,1,11-12H2,2H3,(H,24,27)/b25-21-.
What are the key properties of 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 431.92 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 45143242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).