2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid

C9H12N2O4S — CID 12802285

IUPAC2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
SMILESCC1(C)SC2C(C(=O)O)N=CN2C1C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-3-10-4(7(12)13)6(11)16-9/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyVEWGJHCUWBWHCG-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.09
Rot. Bonds2

About 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid

2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid (PubChem CID 12802285) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
PubChem CID12802285
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
SMILESCC1(C)SC2C(C(=O)O)N=CN2C1C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-3-10-4(7(12)13)6(11)16-9/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyVEWGJHCUWBWHCG-UHFFFAOYSA-N
XLogP0.09
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid?
The IUPAC name of 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid (CID 12802285) is 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid.
What is the SMILES notation for 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid?
The canonical SMILES for 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid is CC1(C)SC2C(C(=O)O)N=CN2C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid?
The InChIKey is VEWGJHCUWBWHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-3-10-4(7(12)13)6(11)16-9/h3-6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid?
2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid is sourced from PubChem (CID 12802285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).