2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C7H11NO3S2 — CID 154362128

IUPAC2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C(=O)CCS)N1
InChIInChI=1S/C7H11NO3S2/c9-5(1-2-12)6-8-4(3-13-6)7(10)11/h4,6,8,12H,1-3H2,(H,10,11)
InChIKeyBUZUHDJKQXPATC-UHFFFAOYSA-N
MW221.30 g/mol
LogP-0.01
Rot. Bonds4

About 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 154362128) has the molecular formula C7H11NO3S2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID154362128
Molecular FormulaC7H11NO3S2
Molecular Weight221.30 g/mol
Exact Mass221.02
IUPAC Name2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C(=O)CCS)N1
InChIInChI=1S/C7H11NO3S2/c9-5(1-2-12)6-8-4(3-13-6)7(10)11/h4,6,8,12H,1-3H2,(H,10,11)
InChIKeyBUZUHDJKQXPATC-UHFFFAOYSA-N
XLogP-0.01
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 154362128) is 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(C(=O)CCS)N1.
What is the InChIKey of 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BUZUHDJKQXPATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S2/c9-5(1-2-12)6-8-4(3-13-6)7(10)11/h4,6,8,12H,1-3H2,(H,10,11).
What are the key properties of 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 154362128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).