2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C12H18N4O3S — CID 63776197

IUPAC2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCc1nccn1C
InChIInChI=1S/C12H18N4O3S/c1-3-10-16(8(7-20-10)11(17)18)12(19)14-6-9-13-4-5-15(9)2/h4-5,8,10H,3,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyZRFCSROMVADJEM-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.87
Rot. Bonds4

About 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63776197) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63776197
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCc1nccn1C
InChIInChI=1S/C12H18N4O3S/c1-3-10-16(8(7-20-10)11(17)18)12(19)14-6-9-13-4-5-15(9)2/h4-5,8,10H,3,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyZRFCSROMVADJEM-UHFFFAOYSA-N
XLogP0.87
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63776197) is 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NCc1nccn1C.
What is the InChIKey of 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZRFCSROMVADJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-3-10-16(8(7-20-10)11(17)18)12(19)14-6-9-13-4-5-15(9)2/h4-5,8,10H,3,6-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63776197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).