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

C12H18N2O5S — CID 156602451

IUPACdimethyl (3S,7R,7aR)-2,2,6-trimethyl-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)N1C
InChIInChI=1S/C12H18N2O5S/c1-12(2)7(10(16)19-5)14-8(20-12)6(9(15)18-4)13(3)11(14)17/h6-8H,1-5H3/t6-,7-,8+/m0/s1
InChIKeyNCJDADUBNOLJBE-BIIVOSGPSA-N
MW302.35 g/mol
LogP0.29
Rot. Bonds2

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

dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 156602451) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID156602451
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namedimethyl (3S,7R,7aR)-2,2,6-trimethyl-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)N1C
InChIInChI=1S/C12H18N2O5S/c1-12(2)7(10(16)19-5)14-8(20-12)6(9(15)18-4)13(3)11(14)17/h6-8H,1-5H3/t6-,7-,8+/m0/s1
InChIKeyNCJDADUBNOLJBE-BIIVOSGPSA-N
XLogP0.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

dipropyl (7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 24747497
8-Hydroxypenillic acid
CID 6451507
dimethyl (7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 24747406
dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 90148313
(3S,7R,7aR)-dimethyl 2,2-dimethyl-5-oxohexahydroimidazo[5,1-b]thiazole-3,7-dicarboxylate
CID 90148314
disodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 156602435
disodium;(7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 25011528
Dipropyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757616
dimethyl (3R,7S,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 90661720
dimethyl (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 25011526
Dimethyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757605
8-Hydroxypenicillin
CID 11010717

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The IUPAC name of dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (CID 156602451) is dimethyl (3S,7R,7aR)-2,2,6-trimethyl-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)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The canonical SMILES for dimethyl (3S,7R,7aR)-2,2,6-trimethyl-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)N1C.
What is the InChIKey of dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The InChIKey is NCJDADUBNOLJBE-BIIVOSGPSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2)7(10(16)19-5)14-8(20-12)6(9(15)18-4)13(3)11(14)17/h6-8H,1-5H3/t6-,7-,8+/m0/s1.
What are the key properties of dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate has a molecular weight of 302.35 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is sourced from PubChem (CID 156602451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).