5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one

C20H15FN4O3S2 — CID 155819115

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=Nc3nnc(-c4ccc(F)cc4)s3)NC2=O)cc1OC
InChIInChI=1S/C20H15FN4O3S2/c1-27-14-8-3-11(9-15(14)28-2)10-16-17(26)22-19(29-16)23-20-25-24-18(30-20)12-4-6-13(21)7-5-12/h3-10H,1-2H3,(H,22,23,25,26)
InChIKeyYKNSTRHWSDPGDL-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.25
Rot. Bonds5

About 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one

5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one (PubChem CID 155819115) has the molecular formula C20H15FN4O3S2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
PubChem CID155819115
Molecular FormulaC20H15FN4O3S2
Molecular Weight442.50 g/mol
Exact Mass442.06
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=Nc3nnc(-c4ccc(F)cc4)s3)NC2=O)cc1OC
InChIInChI=1S/C20H15FN4O3S2/c1-27-14-8-3-11(9-15(14)28-2)10-16-17(26)22-19(29-16)23-20-25-24-18(30-20)12-4-6-13(21)7-5-12/h3-10H,1-2H3,(H,22,23,25,26)
InChIKeyYKNSTRHWSDPGDL-UHFFFAOYSA-N
XLogP4.25
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486797
5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
CID 155819092
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 135548501
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
5-[(3,4-dimethoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486811
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one (CID 155819115) is 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=Nc3nnc(-c4ccc(F)cc4)s3)NC2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The InChIKey is YKNSTRHWSDPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S2/c1-27-14-8-3-11(9-15(14)28-2)10-16-17(26)22-19(29-16)23-20-25-24-18(30-20)12-4-6-13(21)7-5-12/h3-10H,1-2H3,(H,22,23,25,26).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one has a molecular weight of 442.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155819115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).