(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C15H17NO4S2 — CID 133065039

IUPAC(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1SC(C)=O
InChIInChI=1S/C15H17NO4S2/c1-3-13-16(11(8-21-13)15(19)20)14(18)10-6-4-5-7-12(10)22-9(2)17/h4-7,11,13H,3,8H2,1-2H3,(H,19,20)/t11-,13+/m0/s1
InChIKeySQMSPFWKHHFYSV-WCQYABFASA-N
MW339.44 g/mol
LogP2.70
Rot. Bonds4

About (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 133065039) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID133065039
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1SC(C)=O
InChIInChI=1S/C15H17NO4S2/c1-3-13-16(11(8-21-13)15(19)20)14(18)10-6-4-5-7-12(10)22-9(2)17/h4-7,11,13H,3,8H2,1-2H3,(H,19,20)/t11-,13+/m0/s1
InChIKeySQMSPFWKHHFYSV-WCQYABFASA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 133065039) is (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CC[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1SC(C)=O.
What is the InChIKey of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SQMSPFWKHHFYSV-WCQYABFASA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-3-13-16(11(8-21-13)15(19)20)14(18)10-6-4-5-7-12(10)22-9(2)17/h4-7,11,13H,3,8H2,1-2H3,(H,19,20)/t11-,13+/m0/s1.
What are the key properties of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 133065039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).