(4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C14H21NO4S2 — CID 20642355

IUPAC(4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)S[C@@H]1CCC[C@H]1C(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO4S2/c1-8(16)21-10-6-4-5-9(10)12(17)15-7-20-14(2,3)11(15)13(18)19/h9-11H,4-7H2,1-3H3,(H,18,19)/t9-,10-,11+/m1/s1
InChIKeySFRNDLOBGFDUJB-MXWKQRLJSA-N
MW331.46 g/mol
LogP2.20
Rot. Bonds3

About (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 20642355) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID20642355
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)S[C@@H]1CCC[C@H]1C(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO4S2/c1-8(16)21-10-6-4-5-9(10)12(17)15-7-20-14(2,3)11(15)13(18)19/h9-11H,4-7H2,1-3H3,(H,18,19)/t9-,10-,11+/m1/s1
InChIKeySFRNDLOBGFDUJB-MXWKQRLJSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.20
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 (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 20642355) is (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)S[C@@H]1CCC[C@H]1C(=O)N1CSC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SFRNDLOBGFDUJB-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-8(16)21-10-6-4-5-9(10)12(17)15-7-20-14(2,3)11(15)13(18)19/h9-11H,4-7H2,1-3H3,(H,18,19)/t9-,10-,11+/m1/s1.
What are the key properties of (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 20642355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).