5-Benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
Basic information
- CAS
13093-87-3- Standard SMILES
CC1(C)SC2C(C(=O)O)N=C(Cc3ccccc3)N2C1C(=O)O- InChIKey
PSPRNQOVLYLHSA-UHFFFAOYSA-N- Molecular formula
- C16H18N2O4S
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.09872823
Names & identifiers
- Preferred name
- 5-Benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
- IUPAC
- 5-benzyl-2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
- English name
- Benzylpenillic acid
- Molecular formula
- C16H18N2O4S
- Molecular weight
- 334.39
Names & synonyms
5-Benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylic acidNSC760645-benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acidMLS0026939715-benzyl-2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acidCHEMBL1733416HMS3094O13NCI60_041676SMR001559906H411425-Benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylicacidImidazo[5,7-dicarboxylic acid, 2,3,7,7a-tetrahydro-2,2-dimethyl-5-(phenylmethyl)-
Show more names
benzylpenillic acidPenicillin Impurity DPenicillin Impurity 7Penicillin EP Impurity DBenzylpenicillin Impurity 6Penicillin G EEP Impurity DPenicillin Sodium Impurity DBenzylpenicillin EP Impurity DBenzylpenicillin CP Impurity DPenicillin sodium EPimpurity D
Imidazo[5,7-dicarboxylic acid, 5-benzyl-2,3,7,7a-tetrahydro-2,2-dimethyl-
Database identifiers
- CAS
13093-87-3- PubChem CID
- 253302
- DTXSID
DTXSID80291510- ChEMBL
CHEMBL1733416- Nikkaji
- J866.543E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 542
Physicochemical properties
- Melting point
- 180 · 180-182 °C
- Boiling point
- 620.3 · 620.3±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 1.19 · 1.19±0.60(Predicted)
- FDA UNII
- 3 Z3J540R9X · 3Z3J540R9X
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Compound notes
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