(4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C15H23NO4S2 — CID 12812615

IUPAC(4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)C1CCCCC1)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO4S2/c1-10(7-22-15(20)11-5-3-2-4-6-11)13(17)16-9-21-8-12(16)14(18)19/h10-12H,2-9H2,1H3,(H,18,19)/t10-,12+/m1/s1
InChIKeyKWZHKINRBCOKET-PWSUYJOCSA-N
MW345.49 g/mol
LogP2.45
Rot. Bonds5

About (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12812615) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID12812615
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name(4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)C1CCCCC1)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO4S2/c1-10(7-22-15(20)11-5-3-2-4-6-11)13(17)16-9-21-8-12(16)14(18)19/h10-12H,2-9H2,1H3,(H,18,19)/t10-,12+/m1/s1
InChIKeyKWZHKINRBCOKET-PWSUYJOCSA-N
XLogP2.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.45
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 (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 12812615) is (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is C[C@H](CSC(=O)C1CCCCC1)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KWZHKINRBCOKET-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-10(7-22-15(20)11-5-3-2-4-6-11)13(17)16-9-21-8-12(16)14(18)19/h10-12H,2-9H2,1H3,(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 345.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-(cyclohexanecarbonylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12812615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).