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

C15H13F3N2O3S — CID 119187062

IUPAC4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid
SMILESCCC(NC(=O)c1ccc(C(=O)O)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H13F3N2O3S/c1-2-10(13-20-11(7-24-13)15(16,17)18)19-12(21)8-3-5-9(6-4-8)14(22)23/h3-7,10H,2H2,1H3,(H,19,21)(H,22,23)
InChIKeyYYQUYMJJBAFOOR-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.74
Rot. Bonds5

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

4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid (PubChem CID 119187062) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid
PubChem CID119187062
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid
SMILESCCC(NC(=O)c1ccc(C(=O)O)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H13F3N2O3S/c1-2-10(13-20-11(7-24-13)15(16,17)18)19-12(21)8-3-5-9(6-4-8)14(22)23/h3-7,10H,2H2,1H3,(H,19,21)(H,22,23)
InChIKeyYYQUYMJJBAFOOR-UHFFFAOYSA-N
XLogP3.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid?
The IUPAC name of 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid (CID 119187062) is 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid is CCC(NC(=O)c1ccc(C(=O)O)cc1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid?
The InChIKey is YYQUYMJJBAFOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-2-10(13-20-11(7-24-13)15(16,17)18)19-12(21)8-3-5-9(6-4-8)14(22)23/h3-7,10H,2H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid?
4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid has a molecular weight of 358.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 119187062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).