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

C18H22N2O5S — CID 90148315

IUPACdimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2SC(C)(C)[C@H](C(=O)OC)N2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-18(2)13(16(22)25-4)20-14(26-18)12(15(21)24-3)19(17(20)23)10-11-8-6-5-7-9-11/h5-9,12-14H,10H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyUVECPWFRXLGIMJ-MELADBBJSA-N
MW378.45 g/mol
LogP1.86
Rot. Bonds4

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

dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 90148315) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID90148315
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namedimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2SC(C)(C)[C@H](C(=O)OC)N2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-18(2)13(16(22)25-4)20-14(26-18)12(15(21)24-3)19(17(20)23)10-11-8-6-5-7-9-11/h5-9,12-14H,10H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyUVECPWFRXLGIMJ-MELADBBJSA-N
XLogP1.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The IUPAC name of dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (CID 90148315) is dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The canonical SMILES for dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is COC(=O)[C@@H]1[C@H]2SC(C)(C)[C@H](C(=O)OC)N2C(=O)N1Cc1ccccc1.
What is the InChIKey of dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The InChIKey is UVECPWFRXLGIMJ-MELADBBJSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-18(2)13(16(22)25-4)20-14(26-18)12(15(21)24-3)19(17(20)23)10-11-8-6-5-7-9-11/h5-9,12-14H,10H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,7R,7aR)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is sourced from PubChem (CID 90148315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).