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

C9H12N2O4S — CID 118501610

IUPAC(3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(=O)O)NC(=O)N2[C@H]1C=O
InChIInChI=1S/C9H12N2O4S/c1-9(2)4(3-12)11-6(16-9)5(7(13)14)10-8(11)15/h3-6H,1-2H3,(H,10,15)(H,13,14)/t4-,5-,6+/m0/s1
InChIKeyGVOBFSLOKNPIQX-HCWXCVPCSA-N
MW244.27 g/mol
LogP-0.12
Rot. Bonds2

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

(3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid (PubChem CID 118501610) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
PubChem CID118501610
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name(3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(=O)O)NC(=O)N2[C@H]1C=O
InChIInChI=1S/C9H12N2O4S/c1-9(2)4(3-12)11-6(16-9)5(7(13)14)10-8(11)15/h3-6H,1-2H3,(H,10,15)(H,13,14)/t4-,5-,6+/m0/s1
InChIKeyGVOBFSLOKNPIQX-HCWXCVPCSA-N
XLogP-0.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
CID 130997130
(3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
CID 170929155
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
CID 3006705
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
CID 25177356
6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 76500315
(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
(2S,6S)-3,3-dimethyl-7-oxo-6-(sulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10308178
2-formyl-3,6-dioxocyclohexane-1-carboxylic acid
CID 173148649
(2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54182377

Frequently Asked Questions

What is the IUPAC name of (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The IUPAC name of (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid (CID 118501610) is (3S,7R,7aR)-3-formyl-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 (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The canonical SMILES for (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid is CC1(C)S[C@@H]2[C@@H](C(=O)O)NC(=O)N2[C@H]1C=O.
What is the InChIKey of (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The InChIKey is GVOBFSLOKNPIQX-HCWXCVPCSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-9(2)4(3-12)11-6(16-9)5(7(13)14)10-8(11)15/h3-6H,1-2H3,(H,10,15)(H,13,14)/t4-,5-,6+/m0/s1.
What are the key properties of (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
(3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid is sourced from PubChem (CID 118501610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).