(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H22N2O4S — CID 125154292

IUPAC(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)N1CSC[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H22N2O4S/c1-9(18)16-8-22-7-13(16)14(19)17-11-5-3-2-4-10(11)6-12(17)15(20)21/h10-13H,2-8H2,1H3,(H,20,21)/t10-,11-,12-,13+/m0/s1
InChIKeyZDBKOLRELOEVAO-ZDEQEGDKSA-N
MW326.42 g/mol
LogP1.15
Rot. Bonds2

About (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125154292) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125154292
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)N1CSC[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H22N2O4S/c1-9(18)16-8-22-7-13(16)14(19)17-11-5-3-2-4-10(11)6-12(17)15(20)21/h10-13H,2-8H2,1H3,(H,20,21)/t10-,11-,12-,13+/m0/s1
InChIKeyZDBKOLRELOEVAO-ZDEQEGDKSA-N
XLogP1.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125154292) is (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)N1CSC[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZDBKOLRELOEVAO-ZDEQEGDKSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-9(18)16-8-22-7-13(16)14(19)17-11-5-3-2-4-10(11)6-12(17)15(20)21/h10-13H,2-8H2,1H3,(H,20,21)/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125154292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).