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

C14H16N2O2S — CID 106036131

IUPAC2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
SMILESCc1nc(CCNCc2ccccc2C(=O)O)cs1
InChIInChI=1S/C14H16N2O2S/c1-10-16-12(9-19-10)6-7-15-8-11-4-2-3-5-13(11)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,17,18)
InChIKeyCRDBYWHASJXKJS-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.48
Rot. Bonds6

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

2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid (PubChem CID 106036131) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
PubChem CID106036131
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
SMILESCc1nc(CCNCc2ccccc2C(=O)O)cs1
InChIInChI=1S/C14H16N2O2S/c1-10-16-12(9-19-10)6-7-15-8-11-4-2-3-5-13(11)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,17,18)
InChIKeyCRDBYWHASJXKJS-UHFFFAOYSA-N
XLogP2.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzamide
CID 106045206
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 103932658
N-[(2-chlorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 113222746
N-[(2-cyclopropylphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 103739282
2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
CID 104548760
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
CID 114144038
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 114140284
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648
N-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 71855479
1-(2-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 60664468
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid
CID 114139063

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid (CID 106036131) is 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid is Cc1nc(CCNCc2ccccc2C(=O)O)cs1.
What is the InChIKey of 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid?
The InChIKey is CRDBYWHASJXKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-16-12(9-19-10)6-7-15-8-11-4-2-3-5-13(11)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid?
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 106036131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).