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

C13H14N2O2S — CID 114139058

IUPAC4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C13H14N2O2S/c1-9-15-12(8-18-9)6-7-14-11-4-2-10(3-5-11)13(16)17/h2-5,8,14H,6-7H2,1H3,(H,16,17)
InChIKeyAZORFJPFBLAKKZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.80
Rot. Bonds5

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

4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid (PubChem CID 114139058) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
PubChem CID114139058
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C13H14N2O2S/c1-9-15-12(8-18-9)6-7-14-11-4-2-10(3-5-11)13(16)17/h2-5,8,14H,6-7H2,1H3,(H,16,17)
InChIKeyAZORFJPFBLAKKZ-UHFFFAOYSA-N
XLogP2.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
CID 166178742
4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91941412
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid
CID 114139063
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 106034851
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653
N-ethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenesulfonamide
CID 106048432
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid (CID 114139058) is 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid is Cc1nc(CCNc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The InChIKey is AZORFJPFBLAKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-15-12(8-18-9)6-7-14-11-4-2-10(3-5-11)13(16)17/h2-5,8,14H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114139058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).