3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid

C15H17NO3S2 — CID 43359333

IUPAC3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H17NO3S2/c17-14(16-9-20-7-13(16)15(18)19)8-21-12-5-4-10-2-1-3-11(10)6-12/h4-6,13H,1-3,7-9H2,(H,18,19)
InChIKeyBHRKKWZSOZNKPB-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.25
Rot. Bonds4

About 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359333) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359333
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H17NO3S2/c17-14(16-9-20-7-13(16)15(18)19)8-21-12-5-4-10-2-1-3-11(10)6-12/h4-6,13H,1-3,7-9H2,(H,18,19)
InChIKeyBHRKKWZSOZNKPB-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359333) is 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)CSc1ccc2c(c1)CCC2.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BHRKKWZSOZNKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c17-14(16-9-20-7-13(16)15(18)19)8-21-12-5-4-10-2-1-3-11(10)6-12/h4-6,13H,1-3,7-9H2,(H,18,19).
What are the key properties of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).