2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid

C9H13NO3S — CID 63791814

IUPAC2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CC(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C9H13NO3S/c1-3-7(11)10-6(9(12)13)5-14-8(10)4-2/h3,6,8H,1,4-5H2,2H3,(H,12,13)
InChIKeyAVXGQEIZNGVQNV-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.94
Rot. Bonds3

About 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791814) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791814
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CC(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C9H13NO3S/c1-3-7(11)10-6(9(12)13)5-14-8(10)4-2/h3,6,8H,1,4-5H2,2H3,(H,12,13)
InChIKeyAVXGQEIZNGVQNV-UHFFFAOYSA-N
XLogP0.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 113312967
2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006798
2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792537
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-[(2R)-2-amino-3-methylbutanoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 79013021
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
3-(2-cyclopentylacetyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63791676
2-ethyl-3-[(2S)-pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791654
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid (CID 63791814) is 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid is C=CC(=O)N1C(CC)SCC1C(=O)O.
What is the InChIKey of 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AVXGQEIZNGVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-3-7(11)10-6(9(12)13)5-14-8(10)4-2/h3,6,8H,1,4-5H2,2H3,(H,12,13).
What are the key properties of 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 215.27 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).