2-Cyclohexyl-6-[[4-[2-[4-(1,1-dimethylethyl)phenoxy]ethoxy]-3-methoxyphenyl]methylene]-5,6-dihydro-5-imino-7H-1,3,4-thiadiazolo[3,2-a]pyrimidin-7-one
Basic information
- CAS
404900-71-6- Standard SMILES
COc1cc(C=C2C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1- InChIKey
VOEDTYNLAZFFBT-UHFFFAOYSA-N- Molecular formula
- C31H36N4O4S
- Average molar mass
- 560.7 g/mol
- Monoisotopic mass
- 560.24572682
Names & identifiers
- Preferred name
- 2-Cyclohexyl-6-[[4-[2-[4-(1,1-dimethylethyl)phenoxy]ethoxy]-3-methoxyphenyl]methylene]-5,6-dihydro-5-imino-7H-1,3,4-thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Names & synonyms
DTXSID5011003372-Cyclohexyl-6-[[4-[2-[4-(1,1-dimethylethyl)phenoxy]ethoxy]-3-methoxyphenyl]methylene]-5,6-dihydro-5-imino-7H-1,3,4-thiadiazolo[3,2-a]pyrimidin-7-one404900-71-6
Database identifiers
- CAS
404900-71-6- PubChem CID
- 3928061
- DTXSID
DTXSID501100337
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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