2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid

C14H14N2O3S — CID 115923742

IUPAC2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
SMILESCN(Cc1cscn1)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-16(7-11-8-20-9-15-11)13(17)6-10-4-2-3-5-12(10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyJNDNDCXLYFPNAU-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.04
Rot. Bonds5

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

2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid (PubChem CID 115923742) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
PubChem CID115923742
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
SMILESCN(Cc1cscn1)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-16(7-11-8-20-9-15-11)13(17)6-10-4-2-3-5-12(10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyJNDNDCXLYFPNAU-UHFFFAOYSA-N
XLogP2.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 115923697
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 104601433
2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547074
2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
CID 104601568
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146900
2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119182649
2-hydroxy-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 54990504
5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide
CID 107909892
1-(2-fluorophenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62052817
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013685
2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796209
2-[2-(N-methylanilino)-2-oxoethyl]benzoic acid
CID 115923550

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid (CID 115923742) is 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid is CN(Cc1cscn1)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is JNDNDCXLYFPNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-16(7-11-8-20-9-15-11)13(17)6-10-4-2-3-5-12(10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid?
2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).