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

C14H13F3N2O2S — CID 136550670

IUPAC2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H13F3N2O2S/c1-19(6-9-4-2-3-5-10(9)13(20)21)7-12-18-11(8-22-12)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,21)
InChIKeyPOGQJJGTMWZFQN-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.49
Rot. Bonds5

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

2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid (PubChem CID 136550670) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid
PubChem CID136550670
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H13F3N2O2S/c1-19(6-9-4-2-3-5-10(9)13(20)21)7-12-18-11(8-22-12)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,21)
InChIKeyPOGQJJGTMWZFQN-UHFFFAOYSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 654980
2-(2-Phenyl-1,3-thiazol-4-yl)benzoic acid
CID 2766882
4-(2-Methyl-thiazol-4-yl)-benzoic acid hydrobromide
CID 6603383
2-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 153365674
Benzoic acid, 4-methyl-3-(4-methyl-2-thiazolyl)-
CID 215198
2-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 12384552
4-(4-Methyl-1,3-thiazol-2-yl)benzoic acid
CID 28343040
3-(((4-Methyl-1,3-thiazol-2-yl)methyl)amino)benzoic acid
CID 82539202
2-[2-(4-Methylphenyl)-1,3-thiazol-4-yl]benzoic acid
CID 33780726
2-[[4-[(4-Ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 136551427
2-(4-ethyl-1,3-thiazol-2-yl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 136555583
3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 164642848

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid (CID 136550670) is 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid is CN(Cc1nc(C(F)(F)F)cs1)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid?
The InChIKey is POGQJJGTMWZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-19(6-9-4-2-3-5-10(9)13(20)21)7-12-18-11(8-22-12)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid?
2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid has a molecular weight of 330.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 136550670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).