methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate

C16H20N2O3S — CID 144620755

IUPACmethyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)N(Cc3ccccc3)CC2SC1(C)C
InChIInChI=1S/C16H20N2O3S/c1-16(2)13(14(19)21-3)18-12(22-16)10-17(15(18)20)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12?,13-/m0/s1
InChIKeyXAZRQMGWRMKTRL-ABLWVSNPSA-N
MW320.41 g/mol
LogP2.32
Rot. Bonds3

About methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate

methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate (PubChem CID 144620755) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
PubChem CID144620755
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namemethyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)N(Cc3ccccc3)CC2SC1(C)C
InChIInChI=1S/C16H20N2O3S/c1-16(2)13(14(19)21-3)18-12(22-16)10-17(15(18)20)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12?,13-/m0/s1
InChIKeyXAZRQMGWRMKTRL-ABLWVSNPSA-N
XLogP2.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25241082
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20534611
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319
benzhydryl (3S,7aR)-6-amino-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 155635623
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate (CID 144620755) is methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@@H]1N2C(=O)N(Cc3ccccc3)CC2SC1(C)C.
What is the InChIKey of methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is XAZRQMGWRMKTRL-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-16(2)13(14(19)21-3)18-12(22-16)10-17(15(18)20)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 144620755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).