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

C12H9F3N2O3S2 — CID 119187025

IUPAC5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H9F3N2O3S2/c1-17(4-9-16-8(5-21-9)12(13,14)15)10(18)6-2-3-7(22-6)11(19)20/h2-3,5H,4H2,1H3,(H,19,20)
InChIKeyNBVIBUCGLPRKCE-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.19
Rot. Bonds4

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

5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 119187025) has the molecular formula C12H9F3N2O3S2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID119187025
Molecular FormulaC12H9F3N2O3S2
Molecular Weight350.34 g/mol
Exact Mass350.00
IUPAC Name5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H9F3N2O3S2/c1-17(4-9-16-8(5-21-9)12(13,14)15)10(18)6-2-3-7(22-6)11(19)20/h2-3,5H,4H2,1H3,(H,19,20)
InChIKeyNBVIBUCGLPRKCE-UHFFFAOYSA-N
XLogP3.19
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
CID 614467
4-[[(2-Ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 137972327
5-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 139808548
2,2,2-Trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 171926058
5-[2-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 119186748
5-[1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]thiophene-2-carboxylic acid
CID 119187059
5-[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 121918724
5-[[[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110740
3-[[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid
CID 136550671
5-[4-(Difluoromethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 137939066
3-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid
CID 167771648
5-Methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 167842789

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid (CID 119187025) is 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid is CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is NBVIBUCGLPRKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S2/c1-17(4-9-16-8(5-21-9)12(13,14)15)10(18)6-2-3-7(22-6)11(19)20/h2-3,5H,4H2,1H3,(H,19,20).
What are the key properties of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid?
5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119187025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).