(4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid

C12H17NO4S2 — CID 88774860

IUPAC(4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCC(CSC(C)=O)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C12H17NO4S2/c1-3-4-9(5-19-8(2)14)11(15)13-7-18-6-10(13)12(16)17/h3,9-10H,1,4-7H2,2H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyZHRCBLFZBKFJBO-AXDSSHIGSA-N
MW303.41 g/mol
LogP1.44
Rot. Bonds6

About (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88774860) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID88774860
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name(4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCC(CSC(C)=O)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C12H17NO4S2/c1-3-4-9(5-19-8(2)14)11(15)13-7-18-6-10(13)12(16)17/h3,9-10H,1,4-7H2,2H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyZHRCBLFZBKFJBO-AXDSSHIGSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 88774860) is (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid is C=CCC(CSC(C)=O)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZHRCBLFZBKFJBO-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-3-4-9(5-19-8(2)14)11(15)13-7-18-6-10(13)12(16)17/h3,9-10H,1,4-7H2,2H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(acetylsulfanylmethyl)pent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88774860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).