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

C9H11NO4S — CID 132568228

IUPAC(3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC1=C(O)C(=O)[C@@]2(C)SC[C@H](C(=O)O)N12
InChIInChI=1S/C9H11NO4S/c1-4-6(11)7(12)9(2)10(4)5(3-15-9)8(13)14/h5,11H,3H2,1-2H3,(H,13,14)/t5-,9-/m1/s1
InChIKeyGNENFBUHLIYQII-MLUIRONXSA-N
MW229.26 g/mol
LogP0.58
Rot. Bonds1

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

(3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 132568228) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID132568228
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC1=C(O)C(=O)[C@@]2(C)SC[C@H](C(=O)O)N12
InChIInChI=1S/C9H11NO4S/c1-4-6(11)7(12)9(2)10(4)5(3-15-9)8(13)14/h5,11H,3H2,1-2H3,(H,13,14)/t5-,9-/m1/s1
InChIKeyGNENFBUHLIYQII-MLUIRONXSA-N
XLogP0.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761
(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2079410
(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 100948727
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136716
(4R)-3-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61145126
2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
CID 161175138
3-ethyl-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 71498111
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356843
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152671
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
CID 43170442
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 132568228) is (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is CC1=C(O)C(=O)[C@@]2(C)SC[C@H](C(=O)O)N12.
What is the InChIKey of (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is GNENFBUHLIYQII-MLUIRONXSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-4-6(11)7(12)9(2)10(4)5(3-15-9)8(13)14/h5,11H,3H2,1-2H3,(H,13,14)/t5-,9-/m1/s1.
What are the key properties of (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 132568228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).