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

C12H18N2O5S — CID 25011526

IUPACdimethyl (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)C1N2C(=O)N(C)[C@H](C(=O)OC)[C@H]2SC1(C)C
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-YPVSKDHRSA-N
MW302.35 g/mol
LogP0.29
Rot. Bonds2

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

dimethyl (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 25011526) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is dimethyl (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 (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID25011526
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namedimethyl (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)C1N2C(=O)N(C)[C@H](C(=O)OC)[C@H]2SC1(C)C
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-YPVSKDHRSA-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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (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 (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (CID 25011526) is dimethyl (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 (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 (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)C1N2C(=O)N(C)[C@H](C(=O)OC)[C@H]2SC1(C)C.
What is the InChIKey of dimethyl (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-YPVSKDHRSA-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 (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
dimethyl (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 (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 25011526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).