2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

C20H15ClFN5OS2 — CID 155819106

IUPAC2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=C2SC(=Nc3nnc(-c4c(F)cccc4Cl)s3)NC2=O)cc1
InChIInChI=1S/C20H15ClFN5OS2/c1-27(2)12-8-6-11(7-9-12)10-15-17(28)23-19(29-15)24-20-26-25-18(30-20)16-13(21)4-3-5-14(16)22/h3-10H,1-2H3,(H,23,24,26,28)
InChIKeySVEJEZJMNZKFOG-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.96
Rot. Bonds4

About 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 155819106) has the molecular formula C20H15ClFN5OS2 and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID155819106
Molecular FormulaC20H15ClFN5OS2
Molecular Weight459.96 g/mol
Exact Mass459.04
IUPAC Name2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=C2SC(=Nc3nnc(-c4c(F)cccc4Cl)s3)NC2=O)cc1
InChIInChI=1S/C20H15ClFN5OS2/c1-27(2)12-8-6-11(7-9-12)10-15-17(28)23-19(29-15)24-20-26-25-18(30-20)16-13(21)4-3-5-14(16)22/h3-10H,1-2H3,(H,23,24,26,28)
InChIKeySVEJEZJMNZKFOG-UHFFFAOYSA-N
XLogP4.96
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.96
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

5-[[4-(dimethylamino)phenyl]methylidene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
CID 155819092
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979
5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135523277
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841106
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064752
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135426157
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135617916
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
(2E,5Z)-5-[(4-bromophenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 171345910
(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135648181
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccc(C=C2SC(=Nc3nnc(-c4c(F)cccc4Cl)s3)NC2=O)cc1.
What is the InChIKey of 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SVEJEZJMNZKFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5OS2/c1-27(2)12-8-6-11(7-9-12)10-15-17(28)23-19(29-15)24-20-26-25-18(30-20)16-13(21)4-3-5-14(16)22/h3-10H,1-2H3,(H,23,24,26,28).
What are the key properties of 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 459.96 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155819106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).