2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

C13H20N2O3S — CID 114156213

IUPAC2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)=CCNC(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C13H20N2O3S/c1-8(2)5-6-14-13(18)15-10(12(16)17)7-19-11(15)9-3-4-9/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVPUBTCNESOXJLP-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.90
Rot. Bonds4

About 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 114156213) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID114156213
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)=CCNC(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C13H20N2O3S/c1-8(2)5-6-14-13(18)15-10(12(16)17)7-19-11(15)9-3-4-9/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVPUBTCNESOXJLP-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 114156213) is 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)=CCNC(=O)N1C(C(=O)O)CSC1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VPUBTCNESOXJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(2)5-6-14-13(18)15-10(12(16)17)7-19-11(15)9-3-4-9/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 114156213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).