2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid

C14H14N2O3S — CID 104547074

IUPAC2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)c1cscn1
InChIInChI=1S/C14H14N2O3S/c1-16(13(17)12-8-20-9-15-12)7-6-10-4-2-3-5-11(10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyCMXREYSVIYPANC-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.16
Rot. Bonds5

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

2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 104547074) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID104547074
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)c1cscn1
InChIInChI=1S/C14H14N2O3S/c1-16(13(17)12-8-20-9-15-12)7-6-10-4-2-3-5-11(10)14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyCMXREYSVIYPANC-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 63049772
2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547013
2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
CID 104547005
N-[(2-fluorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 63048529
2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
CID 115923742
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
N-methyl-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide
CID 80710112
2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid
CID 104546873
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid (CID 104547074) is 2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)c1cscn1.
What is the InChIKey of 2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is CMXREYSVIYPANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-16(13(17)12-8-20-9-15-12)7-6-10-4-2-3-5-11(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-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.16, 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-thiazole-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).