(2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C13H10FN3O2S — CID 665865

IUPAC(2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H10FN3O2S/c1-7-12(19)17(9-4-2-8(14)3-5-9)13(20-7)10(6-15)11(16)18/h2-5,7H,1H3,(H2,16,18)/b13-10+
InChIKeyUYYZZOWTSDZWIV-JLHYYAGUSA-N
MW291.31 g/mol
LogP1.51
Rot. Bonds2

About (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 665865) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID665865
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Name(2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H10FN3O2S/c1-7-12(19)17(9-4-2-8(14)3-5-9)13(20-7)10(6-15)11(16)18/h2-5,7H,1H3,(H2,16,18)/b13-10+
InChIKeyUYYZZOWTSDZWIV-JLHYYAGUSA-N
XLogP1.51
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 665865) is (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is UYYZZOWTSDZWIV-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c1-7-12(19)17(9-4-2-8(14)3-5-9)13(20-7)10(6-15)11(16)18/h2-5,7H,1H3,(H2,16,18)/b13-10+.
What are the key properties of (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 291.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 665865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).