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

C18H18N2O5S2 — CID 57214954

IUPAC(4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(C(=O)c1cccc(C#N)c1)[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C18H18N2O5S2/c1-10(17(23)20-9-26-8-14(20)18(24)25)16(27-11(2)21)15(22)13-5-3-4-12(6-13)7-19/h3-6,10,14,16H,8-9H2,1-2H3,(H,24,25)/t10-,14+,16?/m1/s1
InChIKeyJBZFNZIHVJHJFJ-NMGSQIIKSA-N
MW406.49 g/mol
LogP2.01
Rot. Bonds6

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

(4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 57214954) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID57214954
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name(4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC(C(=O)c1cccc(C#N)c1)[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C18H18N2O5S2/c1-10(17(23)20-9-26-8-14(20)18(24)25)16(27-11(2)21)15(22)13-5-3-4-12(6-13)7-19/h3-6,10,14,16H,8-9H2,1-2H3,(H,24,25)/t10-,14+,16?/m1/s1
InChIKeyJBZFNZIHVJHJFJ-NMGSQIIKSA-N
XLogP2.01
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.01
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-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 57214954) is (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)SC(C(=O)c1cccc(C#N)c1)[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JBZFNZIHVJHJFJ-NMGSQIIKSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-10(17(23)20-9-26-8-14(20)18(24)25)16(27-11(2)21)15(22)13-5-3-4-12(6-13)7-19/h3-6,10,14,16H,8-9H2,1-2H3,(H,24,25)/t10-,14+,16?/m1/s1.
What are the key properties of (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 57214954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).