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

C20H19NO5S2 — CID 54083626

IUPAC(4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CSC[C@H]1C(=O)O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C20H19NO5S2/c1-12(22)28-17(9-18(23)21-11-27-10-16(21)20(25)26)19(24)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16-17H,9-11H2,1H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyMOWIWDGSUDZDDC-BHWOMJMDSA-N
MW417.51 g/mol
LogP3.05
Rot. Bonds6

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

(4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54083626) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID54083626
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name(4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CSC[C@H]1C(=O)O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C20H19NO5S2/c1-12(22)28-17(9-18(23)21-11-27-10-16(21)20(25)26)19(24)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16-17H,9-11H2,1H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyMOWIWDGSUDZDDC-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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Related Compounds

(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 88745968
3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359264
3-(2-methoxy-2-naphthalen-1-ylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 70119661
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
CID 54532620
3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 24700572
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-[3-(ethylamino)butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837991
3-(4-amino-3-methoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 103155360
(4R)-3-(2-amino-4-phenylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104984151
3-[3-(2-fluorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172227

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 54083626) is (4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)SC(CC(=O)N1CSC[C@H]1C(=O)O)C(=O)c1cccc2ccccc12.
What is the InChIKey of (4R)-3-(3-acetylsulfanyl-4-naphthalen-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MOWIWDGSUDZDDC-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)15-8-4-6-13-5-2-3-7-14(13)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-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3-acetylsulfanyl-4-naphthalen-1-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-1-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54083626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).