2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid

C15H18N2O2S — CID 107111939

IUPAC2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid
SMILESCc1nc(C)c(C(C)Nc2c(C)cccc2C(=O)O)s1
InChIInChI=1S/C15H18N2O2S/c1-8-6-5-7-12(15(18)19)13(8)17-10(3)14-9(2)16-11(4)20-14/h5-7,10,17H,1-4H3,(H,18,19)
InChIKeyNRFIKDRQWXOEIQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.94
Rot. Bonds4

About 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid

2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid (PubChem CID 107111939) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid
PubChem CID107111939
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid
SMILESCc1nc(C)c(C(C)Nc2c(C)cccc2C(=O)O)s1
InChIInChI=1S/C15H18N2O2S/c1-8-6-5-7-12(15(18)19)13(8)17-10(3)14-9(2)16-11(4)20-14/h5-7,10,17H,1-4H3,(H,18,19)
InChIKeyNRFIKDRQWXOEIQ-UHFFFAOYSA-N
XLogP3.94
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
CID 115551379
4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid
CID 63185492
3-chloro-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pyridine-4-carboxylic acid
CID 107061996
3-methyl-2-(1-pyridin-2-ylethylamino)benzoic acid
CID 107111886
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4,6-trimethylaniline
CID 63751752
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 82238393
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
2-tert-butyl-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751782
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylquinolin-4-amine
CID 61064036
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643595
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 61193660
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-N-ethylbenzamide
CID 63751777

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid (CID 107111939) is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid is Cc1nc(C)c(C(C)Nc2c(C)cccc2C(=O)O)s1.
What is the InChIKey of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid?
The InChIKey is NRFIKDRQWXOEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-8-6-5-7-12(15(18)19)13(8)17-10(3)14-9(2)16-11(4)20-14/h5-7,10,17H,1-4H3,(H,18,19).
What are the key properties of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid?
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid is sourced from PubChem (CID 107111939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).