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

C8H12N2O3S — CID 164532443

IUPAC(7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
SMILESCC1(C)CN2C(=O)N[C@H](C(=O)O)[C@H]2S1
InChIInChI=1S/C8H12N2O3S/c1-8(2)3-10-5(14-8)4(6(11)12)9-7(10)13/h4-5H,3H2,1-2H3,(H,9,13)(H,11,12)/t4-,5+/m0/s1
InChIKeyJWPURFKCGWKBEO-CRCLSJGQSA-N
MW216.26 g/mol
LogP0.32
Rot. Bonds1

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

(7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid (PubChem CID 164532443) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid.

Molecular Properties

Compound Name(7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
PubChem CID164532443
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name(7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
SMILESCC1(C)CN2C(=O)N[C@H](C(=O)O)[C@H]2S1
InChIInChI=1S/C8H12N2O3S/c1-8(2)3-10-5(14-8)4(6(11)12)9-7(10)13/h4-5H,3H2,1-2H3,(H,9,13)(H,11,12)/t4-,5+/m0/s1
InChIKeyJWPURFKCGWKBEO-CRCLSJGQSA-N
XLogP0.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid with MolForge

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Related Compounds

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
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-4-methylsulfanyl-butyric acid
CID 2893841
(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
(2R)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 1601494
(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7079177
(2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 25766944
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 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 (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The IUPAC name of (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid (CID 164532443) is (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid.
What is the SMILES notation for (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The canonical SMILES for (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid is CC1(C)CN2C(=O)N[C@H](C(=O)O)[C@H]2S1.
What is the InChIKey of (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The InChIKey is JWPURFKCGWKBEO-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-8(2)3-10-5(14-8)4(6(11)12)9-7(10)13/h4-5H,3H2,1-2H3,(H,9,13)(H,11,12)/t4-,5+/m0/s1.
What are the key properties of (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
(7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid is sourced from PubChem (CID 164532443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).