Basic information
- Standard SMILES
Cc1nnc(SCC2=C(C(=O)OC(C)(C)C)N3C(=O)C(NC(=O)Cn4cccc4)C3SC2)s1- InChIKey
GXNNJGFMQWWOIX-UHFFFAOYSA-N- Molecular formula
- C21H25N5O4S3
- Average molar mass
- 507.7 g/mol
Names & identifiers
- Preferred name
- 7-[[(1-Pyrryl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, tert-butyl ester
- IUPAC
- tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Names & synonyms
GXNNJGFMQWWOIX-UHFFFAOYSA-N7-[[(1-Pyrryl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, tert-butyl ester
Database identifiers
- PubChem CID
- 86736484
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 827
Related reactions
1 records
Compound notes
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