(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H24N2O5S — CID 125149884

IUPAC(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C19H24N2O5S/c22-18(21-16-8-2-1-5-13(16)12-17(21)19(23)24)14-6-3-7-15(11-14)20-9-4-10-27(20,25)26/h3,6-7,11,13,16-17H,1-2,4-5,8-10,12H2,(H,23,24)/t13-,16+,17+/m1/s1
InChIKeyXAFUDFGVNXOVOV-COXVUDFISA-N
MW392.48 g/mol
LogP2.08
Rot. Bonds3

About (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125149884) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125149884
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C19H24N2O5S/c22-18(21-16-8-2-1-5-13(16)12-17(21)19(23)24)14-6-3-7-15(11-14)20-9-4-10-27(20,25)26/h3,6-7,11,13,16-17H,1-2,4-5,8-10,12H2,(H,23,24)/t13-,16+,17+/m1/s1
InChIKeyXAFUDFGVNXOVOV-COXVUDFISA-N
XLogP2.08
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-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

Related Compounds

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 51473315
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 51319088
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
(2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129465725
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 120655887
9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 127406371
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470
(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152693
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125149884) is (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is XAFUDFGVNXOVOV-COXVUDFISA-N. The full InChI is InChI=1S/C19H24N2O5S/c22-18(21-16-8-2-1-5-13(16)12-17(21)19(23)24)14-6-3-7-15(11-14)20-9-4-10-27(20,25)26/h3,6-7,11,13,16-17H,1-2,4-5,8-10,12H2,(H,23,24)/t13-,16+,17+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125149884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).