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

C20H16FN5OS2 — CID 155819092

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=C2SC(=Nc3nnc(-c4cccc(F)c4)s3)NC2=O)cc1
InChIInChI=1S/C20H16FN5OS2/c1-26(2)15-8-6-12(7-9-15)10-16-17(27)22-19(28-16)23-20-25-24-18(29-20)13-4-3-5-14(21)11-13/h3-11H,1-2H3,(H,22,23,25,27)
InChIKeyQAIFYRWHNIPVIQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.30
Rot. Bonds4

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

5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one (PubChem CID 155819092) has the molecular formula C20H16FN5OS2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
PubChem CID155819092
Molecular FormulaC20H16FN5OS2
Molecular Weight425.51 g/mol
Exact Mass425.08
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=C2SC(=Nc3nnc(-c4cccc(F)c4)s3)NC2=O)cc1
InChIInChI=1S/C20H16FN5OS2/c1-26(2)15-8-6-12(7-9-15)10-16-17(27)22-19(28-16)23-20-25-24-18(29-20)13-4-3-5-14(21)11-13/h3-11H,1-2H3,(H,22,23,25,27)
InChIKeyQAIFYRWHNIPVIQ-UHFFFAOYSA-N
XLogP4.30
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 155819106
5-[(2-bromophenyl)methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
CID 155819070
5-[(3,4-dimethoxyphenyl)methylidene]-2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
CID 155819115
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841106
5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135523277
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135617916
(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064982
5-[[4-(dimethylamino)phenyl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523281
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135426157
(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135648181
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one (CID 155819092) is 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one is CN(C)c1ccc(C=C2SC(=Nc3nnc(-c4cccc(F)c4)s3)NC2=O)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The InChIKey is QAIFYRWHNIPVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS2/c1-26(2)15-8-6-12(7-9-15)10-16-17(27)22-19(28-16)23-20-25-24-18(29-20)13-4-3-5-14(21)11-13/h3-11H,1-2H3,(H,22,23,25,27).
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one?
5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155819092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).