(4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid

C17H16N2O5S2 — CID 88738617

IUPAC(4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(CC(=O)c1ccc(C#N)cc1)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C17H16N2O5S2/c1-10(20)26-15(16(22)19-9-25-8-13(19)17(23)24)6-14(21)12-4-2-11(7-18)3-5-12/h2-5,13,15H,6,8-9H2,1H3,(H,23,24)/t13-,15?/m0/s1
InChIKeyADAJBURKHVMVAV-CFMCSPIPSA-N
MW392.46 g/mol
LogP1.77
Rot. Bonds6

About (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88738617) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID88738617
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name(4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(CC(=O)c1ccc(C#N)cc1)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C17H16N2O5S2/c1-10(20)26-15(16(22)19-9-25-8-13(19)17(23)24)6-14(21)12-4-2-11(7-18)3-5-12/h2-5,13,15H,6,8-9H2,1H3,(H,23,24)/t13-,15?/m0/s1
InChIKeyADAJBURKHVMVAV-CFMCSPIPSA-N
XLogP1.77
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 88738617) is (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)SC(CC(=O)c1ccc(C#N)cc1)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ADAJBURKHVMVAV-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-10(20)26-15(16(22)19-9-25-8-13(19)17(23)24)6-14(21)12-4-2-11(7-18)3-5-12/h2-5,13,15H,6,8-9H2,1H3,(H,23,24)/t13-,15?/m0/s1.
What are the key properties of (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88738617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).