3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C14H17NO4S — CID 77006835

IUPAC3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)C=Cc1ccco1
InChIInChI=1S/C14H17NO4S/c1-2-4-13-15(11(9-20-13)14(17)18)12(16)7-6-10-5-3-8-19-10/h3,5-8,11,13H,2,4,9H2,1H3,(H,17,18)
InChIKeyBOGUNVOKQYZKDA-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.45
Rot. Bonds5

About 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006835) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006835
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)C=Cc1ccco1
InChIInChI=1S/C14H17NO4S/c1-2-4-13-15(11(9-20-13)14(17)18)12(16)7-6-10-5-3-8-19-10/h3,5-8,11,13H,2,4,9H2,1H3,(H,17,18)
InChIKeyBOGUNVOKQYZKDA-UHFFFAOYSA-N
XLogP2.45
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
(2S,3aS,7aR)-1-[(Z)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129353997
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
3-phenylmethoxycarbonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792063
2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006798
3-(3-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 82810538
3-[2-(2-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792427
3-[2-(3-aminophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65350357
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 77006835) is 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)C=Cc1ccco1.
What is the InChIKey of 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BOGUNVOKQYZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-4-13-15(11(9-20-13)14(17)18)12(16)7-6-10-5-3-8-19-10/h3,5-8,11,13H,2,4,9H2,1H3,(H,17,18).
What are the key properties of 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).