6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C17H8ClF3N4O2S — CID 1337161

IUPAC6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C17H8ClF3N4O2S/c18-9-3-1-8(2-4-9)12-6-5-10(27-12)7-11-13(22)25-16(23-14(11)26)28-15(24-25)17(19,20)21/h1-7,22H/b11-7?,22-13+
InChIKeyIYNIQBKQSSSGTI-YLRDGDONSA-N
MW424.79 g/mol
LogP4.78
Rot. Bonds2

About 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1337161) has the molecular formula C17H8ClF3N4O2S and a molecular weight of 424.79 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID1337161
Molecular FormulaC17H8ClF3N4O2S
Molecular Weight424.79 g/mol
Exact Mass424.00
IUPAC Name6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C17H8ClF3N4O2S/c18-9-3-1-8(2-4-9)12-6-5-10(27-12)7-11-13(22)25-16(23-14(11)26)28-15(24-25)17(19,20)21/h1-7,22H/b11-7?,22-13+
InChIKeyIYNIQBKQSSSGTI-YLRDGDONSA-N
XLogP4.78
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260094
(6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349764
methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 46498772
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2929335
6-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3780565
4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 1214196
(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46255004
(6Z)-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024061
5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3594706
(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 45106292
(6E)-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6286262
4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 2277532

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 1337161) is 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21.
What is the InChIKey of 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IYNIQBKQSSSGTI-YLRDGDONSA-N. The full InChI is InChI=1S/C17H8ClF3N4O2S/c18-9-3-1-8(2-4-9)12-6-5-10(27-12)7-11-13(22)25-16(23-14(11)26)28-15(24-25)17(19,20)21/h1-7,22H/b11-7?,22-13+.
What are the key properties of 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 424.79 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1337161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).