6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H19F3N4O3S — CID 2910764

IUPAC6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc(OCCOc3cc(C)cc(C)c3)c2)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C23H19F3N4O3S/c1-13-8-14(2)10-17(9-13)33-7-6-32-16-5-3-4-15(11-16)12-18-19(27)30-22(28-20(18)31)34-21(29-30)23(24,25)26/h3-5,8-12,27H,6-7H2,1-2H3/b18-12?,27-19+
InChIKeyLKOBEPIFSQEQRH-RUKFGCCRSA-N
MW488.49 g/mol
LogP4.94
Rot. Bonds6

About 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2910764) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2910764
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc(OCCOc3cc(C)cc(C)c3)c2)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C23H19F3N4O3S/c1-13-8-14(2)10-17(9-13)33-7-6-32-16-5-3-4-15(11-16)12-18-19(27)30-22(28-20(18)31)34-21(29-30)23(24,25)26/h3-5,8-12,27H,6-7H2,1-2H3/b18-12?,27-19+
InChIKeyLKOBEPIFSQEQRH-RUKFGCCRSA-N
XLogP4.94
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742162
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898646
N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide
CID 46254117
2-ethyl-5-imino-6-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3606621
(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2277727
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2283706
(6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6148305
6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4107871
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499110
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261
(6Z)-6-[[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499098

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2910764) is 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc(OCCOc3cc(C)cc(C)c3)c2)C(=O)N=C2SC(C(F)(F)F)=NN21.
What is the InChIKey of 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LKOBEPIFSQEQRH-RUKFGCCRSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-13-8-14(2)10-17(9-13)33-7-6-32-16-5-3-4-15(11-16)12-18-19(27)30-22(28-20(18)31)34-21(29-30)23(24,25)26/h3-5,8-12,27H,6-7H2,1-2H3/b18-12?,27-19+.
What are the key properties of 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 488.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2910764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).