3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

C7H11NO3S — CID 2786994

IUPAC3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCC(C(=O)O)N1C=O
InChIInChI=1S/C7H11NO3S/c1-7(2)8(4-9)5(3-12-7)6(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyLPVHVQFTYXQKAP-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.38
Rot. Bonds2

About 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2786994) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID2786994
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCC(C(=O)O)N1C=O
InChIInChI=1S/C7H11NO3S/c1-7(2)8(4-9)5(3-12-7)6(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyLPVHVQFTYXQKAP-UHFFFAOYSA-N
XLogP0.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 2786994) is 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)SCC(C(=O)O)N1C=O.
What is the InChIKey of 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LPVHVQFTYXQKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-7(2)8(4-9)5(3-12-7)6(10)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 189.24 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2786994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).