(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C15H17NO3S — CID 2079410

IUPAC(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCc1ccc([C@]23CCC(=O)N2[C@H](C(=O)O)CS3)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-9-3-4-11(10(2)7-9)15-6-5-13(17)16(15)12(8-20-15)14(18)19/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)/t12-,15+/m0/s1
InChIKeyNAUDDVLABQQISK-SWLSCSKDSA-N
MW291.37 g/mol
LogP2.28
Rot. Bonds2

About (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 2079410) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID2079410
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCc1ccc([C@]23CCC(=O)N2[C@H](C(=O)O)CS3)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-9-3-4-11(10(2)7-9)15-6-5-13(17)16(15)12(8-20-15)14(18)19/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)/t12-,15+/m0/s1
InChIKeyNAUDDVLABQQISK-SWLSCSKDSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 2079410) is (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is Cc1ccc([C@]23CCC(=O)N2[C@H](C(=O)O)CS3)c(C)c1.
What is the InChIKey of (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is NAUDDVLABQQISK-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-3-4-11(10(2)7-9)15-6-5-13(17)16(15)12(8-20-15)14(18)19/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)/t12-,15+/m0/s1.
What are the key properties of (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 2079410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).