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

C21H19ClFN3O2S — CID 2936661

IUPAC2-[2-(3-chloro-4-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\c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O2S/c1-3-10-26-20(28)18(12-19(27)25-17-7-5-4-6-16(17)23)29-21(26)24-14-9-8-13(2)15(22)11-14/h3-9,11,18H,1,10,12H2,2H3,(H,25,27)/b24-21-
InChIKeyXMXGQVDQQXDHBG-FLFQWRMESA-N
MW431.92 g/mol
LogP4.93
Rot. Bonds6

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

2-[2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 2936661) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
PubChem CID2936661
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name2-[2-(3-chloro-4-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\c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O2S/c1-3-10-26-20(28)18(12-19(27)25-17-7-5-4-6-16(17)23)29-21(26)24-14-9-8-13(2)15(22)11-14/h3-9,11,18H,1,10,12H2,2H3,(H,25,27)/b24-21-
InChIKeyXMXGQVDQQXDHBG-FLFQWRMESA-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-4-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-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (CID 2936661) is 2-[2-(3-chloro-4-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-4-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-4-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\c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is XMXGQVDQQXDHBG-FLFQWRMESA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c1-3-10-26-20(28)18(12-19(27)25-17-7-5-4-6-16(17)23)29-21(26)24-14-9-8-13(2)15(22)11-14/h3-9,11,18H,1,10,12H2,2H3,(H,25,27)/b24-21-.
What are the key properties of 2-[2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
2-[2-(3-chloro-4-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-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 2936661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).