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

C12H11F3N2O2S2 — CID 136550671

IUPAC3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)Cc1ccsc1C(=O)O
InChIInChI=1S/C12H11F3N2O2S2/c1-17(4-7-2-3-20-10(7)11(18)19)5-9-16-8(6-21-9)12(13,14)15/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyVYRGSIQTVPNDBW-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.55
Rot. Bonds5

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

3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 136550671) has the molecular formula C12H11F3N2O2S2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID136550671
Molecular FormulaC12H11F3N2O2S2
Molecular Weight336.36 g/mol
Exact Mass336.02
IUPAC Name3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)Cc1ccsc1C(=O)O
InChIInChI=1S/C12H11F3N2O2S2/c1-17(4-7-2-3-20-10(7)11(18)19)5-9-16-8(6-21-9)12(13,14)15/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyVYRGSIQTVPNDBW-UHFFFAOYSA-N
XLogP3.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-Ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 137972327
3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 164640429
5-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid
CID 119187025
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
4-[[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid
CID 121921806
2-[[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid
CID 136550670
5-[4-(Difluoromethyl)-1,3-thiazol-2-yl]thiophene-3-carboxylic acid
CID 137941867
4-[[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135023
3-[[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135024
3-Methylthiophene-2-carboxylic acid;4-(trifluoromethyl)-1,3-thiazole
CID 159130894
3-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]thiophene-2-carboxylic acid
CID 167771648

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid (CID 136550671) is 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid is CN(Cc1nc(C(F)(F)F)cs1)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is VYRGSIQTVPNDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S2/c1-17(4-7-2-3-20-10(7)11(18)19)5-9-16-8(6-21-9)12(13,14)15/h2-3,6H,4-5H2,1H3,(H,18,19).
What are the key properties of 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136550671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).