2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid

C12H13F3N2O3S — CID 119187060

IUPAC2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)C1CC1C(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-2-7(10-17-8(4-21-10)12(13,14)15)16-9(18)5-3-6(5)11(19)20/h4-7H,2-3H2,1H3,(H,16,18)(H,19,20)
InChIKeyFKUWYJDOIYUYRR-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.45
Rot. Bonds5

About 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid

2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119187060) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119187060
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)C1CC1C(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-2-7(10-17-8(4-21-10)12(13,14)15)16-9(18)5-3-6(5)11(19)20/h4-7H,2-3H2,1H3,(H,16,18)(H,19,20)
InChIKeyFKUWYJDOIYUYRR-UHFFFAOYSA-N
XLogP2.45
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119187060) is 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid is CCC(NC(=O)C1CC1C(=O)O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FKUWYJDOIYUYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-2-7(10-17-8(4-21-10)12(13,14)15)16-9(18)5-3-6(5)11(19)20/h4-7H,2-3H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119187060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).