Basic information
- CAS
1427863-26-0- Standard SMILES
CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)CS2- InChIKey
CKFJBNPREGTYKB-UHFFFAOYSA-N- Molecular formula
- C18H22N4O4S
- Average molar mass
- 390.5 g/mol
- Monoisotopic mass
- 390.13617637
Names & identifiers
- Preferred name
- 7a-Methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
- IUPAC
- 7a-methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
Names & synonyms
7a-methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-oneMLS002248294CHEMBL1722900DTXSID001319890HMS3087N15AKOS0170716381427863-26-0SMR001315769Z293724137a-Methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]tetrahydropyrrolo[2,1-b][1,3]thiazol-5(6H)-one
Database identifiers
- CAS
1427863-26-0- PubChem CID
- 4875457
- DTXSID
DTXSID001319890- ChEMBL
CHEMBL1722900
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 625
Experimental & physicochemical properties
Solubility30.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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