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

C11H16N2O5S — CID 90148314

IUPACdimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)[C@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC
InChIInChI=1S/C11H16N2O5S/c1-11(2)6(9(15)18-4)13-7(19-11)5(8(14)17-3)12-10(13)16/h5-7H,1-4H3,(H,12,16)/t5-,6-,7+/m0/s1
InChIKeyUVGDYAIYANJGJQ-LYFYHCNISA-N
MW288.33 g/mol
LogP-0.05
Rot. Bonds2

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

dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 90148314) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID90148314
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Namedimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)[C@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC
InChIInChI=1S/C11H16N2O5S/c1-11(2)6(9(15)18-4)13-7(19-11)5(8(14)17-3)12-10(13)16/h5-7H,1-4H3,(H,12,16)/t5-,6-,7+/m0/s1
InChIKeyUVGDYAIYANJGJQ-LYFYHCNISA-N
XLogP-0.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The IUPAC name of dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (CID 90148314) is dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The canonical SMILES for dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is COC(=O)[C@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC.
What is the InChIKey of dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The InChIKey is UVGDYAIYANJGJQ-LYFYHCNISA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-11(2)6(9(15)18-4)13-7(19-11)5(8(14)17-3)12-10(13)16/h5-7H,1-4H3,(H,12,16)/t5-,6-,7+/m0/s1.
What are the key properties of dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate has a molecular weight of 288.33 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is sourced from PubChem (CID 90148314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).