Completing data — usually done within a minute
Basic information
- CAS
313649-08-0- Standard SMILES
O=C1C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1- InChIKey
NVNSXBXKNMWKEJ-UHFFFAOYSA-N- Molecular formula
- C27H17N3O5S
- Average molar mass
- 495.5 g/mol
- Monoisotopic mass
- 495.08889164
Names & identifiers
- Preferred name
- High Temperature Requirement A2 Inhibitor I
- IUPAC
- 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Names & synonyms
UCF-101313649-08-0High Temperature Requirement A2 Inhibitor ICHEMBL24303275-((5-(2-nitrophenyl)furan-2-yl)methylene)-1,3-diphenyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione5568-25-2Dihydro-5-[[5-(2-nitrophenyl)-2-furanyl]methylene]-1,3-diphenyl-2-thioxo-4,6(1H,5H)-pyrimidinedione5-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dioneCBMicro_024944orb1306155SCHEMBL5398104
Show more names
DTXSID20360330GLXC-06321EX-A8528UCF-101?BDBM50614608CCG-11981HSCI1_000184AKOS000613220
Database identifiers
- CAS
313649-08-0、5568-25-2- PubChem CID
- 1102771
- DTXSID
DTXSID20360330- ChEMBL
CHEMBL2430327- EC Number
- 808-976-7
- Nikkaji
- J1.896.438D
Properties
Computed structural propertiesFilling in
- XLogP
- 5.6
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 864
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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