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

C14H16N2O2S — CID 81282204

IUPAC2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)c(C)c1)c1nccs1
InChIInChI=1S/C14H16N2O2S/c1-3-12(13-15-6-7-19-13)16-10-4-5-11(14(17)18)9(2)8-10/h4-8,12,16H,3H2,1-2H3,(H,17,18)
InChIKeyPZCRFVRVMNRTJL-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.71
Rot. Bonds5

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

2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid (PubChem CID 81282204) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
PubChem CID81282204
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)c(C)c1)c1nccs1
InChIInChI=1S/C14H16N2O2S/c1-3-12(13-15-6-7-19-13)16-10-4-5-11(14(17)18)9(2)8-10/h4-8,12,16H,3H2,1-2H3,(H,17,18)
InChIKeyPZCRFVRVMNRTJL-UHFFFAOYSA-N
XLogP3.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81244022
2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
CID 81282435
2-[1-(1,3-thiazol-2-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80572399
2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 79511867
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
2-fluoro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 64993384
5-amino-6-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81439783
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 83207195
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid (CID 81282204) is 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid is CCC(Nc1ccc(C(=O)O)c(C)c1)c1nccs1.
What is the InChIKey of 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The InChIKey is PZCRFVRVMNRTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-12(13-15-6-7-19-13)16-10-4-5-11(14(17)18)9(2)8-10/h4-8,12,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid is sourced from PubChem (CID 81282204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).