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

C15H18N2O2S — CID 104548760

IUPAC2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
SMILESCc1nc(CN(C)CCc2ccccc2C(=O)O)cs1
InChIInChI=1S/C15H18N2O2S/c1-11-16-13(10-20-11)9-17(2)8-7-12-5-3-4-6-14(12)15(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyCHSLNTUXOGMTQZ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.82
Rot. Bonds6

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

2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid (PubChem CID 104548760) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
PubChem CID104548760
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
SMILESCc1nc(CN(C)CCc2ccccc2C(=O)O)cs1
InChIInChI=1S/C15H18N2O2S/c1-11-16-13(10-20-11)9-17(2)8-7-12-5-3-4-6-14(12)15(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyCHSLNTUXOGMTQZ-UHFFFAOYSA-N
XLogP2.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
CID 106036131
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 103932658
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47442970
2-(2-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110718185
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
CID 102822761
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
1-N-methyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylpropane-1,2-diamine
CID 62487917
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852
N-benzyl-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N-phenylacetamide
CID 86855956

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid (CID 104548760) is 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid is Cc1nc(CN(C)CCc2ccccc2C(=O)O)cs1.
What is the InChIKey of 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid?
The InChIKey is CHSLNTUXOGMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-16-13(10-20-11)9-17(2)8-7-12-5-3-4-6-14(12)15(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid?
2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid has a molecular weight of 290.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 104548760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).