3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C7H11NO3S2 — CID 12889985

IUPAC3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CCS
InChIInChI=1S/C7H11NO3S2/c9-6(1-2-12)8-4-13-3-5(8)7(10)11/h5,12H,1-4H2,(H,10,11)
InChIKeySJWSKLANDBKQKV-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.29
Rot. Bonds3

About 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12889985) has the molecular formula C7H11NO3S2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12889985
Molecular FormulaC7H11NO3S2
Molecular Weight221.30 g/mol
Exact Mass221.02
IUPAC Name3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CCS
InChIInChI=1S/C7H11NO3S2/c9-6(1-2-12)8-4-13-3-5(8)7(10)11/h5,12H,1-4H2,(H,10,11)
InChIKeySJWSKLANDBKQKV-UHFFFAOYSA-N
XLogP0.29
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 12889985) is 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)CCS.
What is the InChIKey of 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SJWSKLANDBKQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S2/c9-6(1-2-12)8-4-13-3-5(8)7(10)11/h5,12H,1-4H2,(H,10,11).
What are the key properties of 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12889985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).