5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H13FN2OS2 — CID 1363770

IUPAC5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS2/c1-9-7-11(8-14-15(20)18-16(21)22-14)10(2)19(9)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H,18,20,21)
InChIKeyYQKJSYCUHHVUDH-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.72
Rot. Bonds2

About 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1363770) has the molecular formula C16H13FN2OS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1363770
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC Name5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS2/c1-9-7-11(8-14-15(20)18-16(21)22-14)10(2)19(9)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H,18,20,21)
InChIKeyYQKJSYCUHHVUDH-UHFFFAOYSA-N
XLogP3.72
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1363770) is 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YQKJSYCUHHVUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS2/c1-9-7-11(8-14-15(20)18-16(21)22-14)10(2)19(9)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H,18,20,21).
What are the key properties of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 332.43 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1363770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).