3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid

C9H14N2O4S2 — CID 57185453

IUPAC3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)NC(S)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H14N2O4S2/c1-2-6(12)10-7(16)8(13)11-4-17-3-5(11)9(14)15/h5,7,16H,2-4H2,1H3,(H,10,12)(H,14,15)
InChIKeyHXIIWWIYKSWIFE-UHFFFAOYSA-N
MW278.36 g/mol
LogP-0.25
Rot. Bonds4

About 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 57185453) has the molecular formula C9H14N2O4S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID57185453
Molecular FormulaC9H14N2O4S2
Molecular Weight278.36 g/mol
Exact Mass278.04
IUPAC Name3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)NC(S)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H14N2O4S2/c1-2-6(12)10-7(16)8(13)11-4-17-3-5(11)9(14)15/h5,7,16H,2-4H2,1H3,(H,10,12)(H,14,15)
InChIKeyHXIIWWIYKSWIFE-UHFFFAOYSA-N
XLogP-0.25
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid (CID 57185453) is 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid is CCC(=O)NC(S)C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HXIIWWIYKSWIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S2/c1-2-6(12)10-7(16)8(13)11-4-17-3-5(11)9(14)15/h5,7,16H,2-4H2,1H3,(H,10,12)(H,14,15).
What are the key properties of 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 278.36 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propanoylamino)-2-sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 57185453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).