(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid

C20H19NO5S2 — CID 54557419

IUPAC(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CSC[C@H]1C(=O)O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H19NO5S2/c1-12(22)28-17(9-18(23)21-11-27-10-16(21)20(25)26)19(24)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,16-17H,9-11H2,1H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyZODIJSWEQAQBOZ-BHWOMJMDSA-N
MW417.51 g/mol
LogP3.05
Rot. Bonds6

About (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54557419) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID54557419
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CSC[C@H]1C(=O)O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H19NO5S2/c1-12(22)28-17(9-18(23)21-11-27-10-16(21)20(25)26)19(24)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,16-17H,9-11H2,1H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyZODIJSWEQAQBOZ-BHWOMJMDSA-N
XLogP3.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 54557419) is (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)SC(CC(=O)N1CSC[C@H]1C(=O)O)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZODIJSWEQAQBOZ-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-12(22)28-17(9-18(23)21-11-27-10-16(21)20(25)26)19(24)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,16-17H,9-11H2,1H3,(H,25,26)/t16-,17?/m0/s1.
What are the key properties of (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54557419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).