5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid

C13H11F3N2O3S2 — CID 119187059

IUPAC5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid
SMILESCCC(NC(=O)c1ccc(C(=O)O)s1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H11F3N2O3S2/c1-2-6(11-18-9(5-22-11)13(14,15)16)17-10(19)7-3-4-8(23-7)12(20)21/h3-6H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyMLJAJSZBUQTOMM-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.80
Rot. Bonds5

About 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid

5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 119187059) has the molecular formula C13H11F3N2O3S2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID119187059
Molecular FormulaC13H11F3N2O3S2
Molecular Weight364.37 g/mol
Exact Mass364.02
IUPAC Name5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid
SMILESCCC(NC(=O)c1ccc(C(=O)O)s1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H11F3N2O3S2/c1-2-6(11-18-9(5-22-11)13(14,15)16)17-10(19)7-3-4-8(23-7)12(20)21/h3-6H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyMLJAJSZBUQTOMM-UHFFFAOYSA-N
XLogP3.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 87353197
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 90860650
[4-[1-[[5-(2,2,2-Trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate
CID 90921917
N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
CID 121300129
5-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 139808548
N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171927586
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171927868
5-[2-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 119186748
5-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid
CID 119187025
4-[1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]benzoic acid
CID 119187062
3-Fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)propylcarbamoyl]benzoic acid
CID 120391251
4-[1-(2-Ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-3-fluorobenzoic acid
CID 120391297

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid (CID 119187059) is 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid is CCC(NC(=O)c1ccc(C(=O)O)s1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is MLJAJSZBUQTOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S2/c1-2-6(11-18-9(5-22-11)13(14,15)16)17-10(19)7-3-4-8(23-7)12(20)21/h3-6H,2H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid?
5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 364.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119187059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).