2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C12H18N4O3S — CID 63792400

IUPAC2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)CCn1ccnn1
InChIInChI=1S/C12H18N4O3S/c1-2-3-11-16(9(8-20-11)12(18)19)10(17)4-6-15-7-5-13-14-15/h5,7,9,11H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyLDLHSKJSHJIQBL-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.82
Rot. Bonds6

About 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792400) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792400
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)CCn1ccnn1
InChIInChI=1S/C12H18N4O3S/c1-2-3-11-16(9(8-20-11)12(18)19)10(17)4-6-15-7-5-13-14-15/h5,7,9,11H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyLDLHSKJSHJIQBL-UHFFFAOYSA-N
XLogP0.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
3-(6-amino-4,4-dimethylhexanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65291778
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211077
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
(2R,4R)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7437961
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
3-[2-(2-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792427
3-[(2S)-2-aminopropanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790612
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
3-(4-amino-3-methoxybutanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 103155911
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63792400) is 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)CCn1ccnn1.
What is the InChIKey of 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LDLHSKJSHJIQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-2-3-11-16(9(8-20-11)12(18)19)10(17)4-6-15-7-5-13-14-15/h5,7,9,11H,2-4,6,8H2,1H3,(H,18,19).
What are the key properties of 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).