4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid

C13H15N3O2S — CID 82541821

IUPAC4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid
SMILESCNc1nc(-c2ccc(C(=O)O)cc2)c(C(C)N)s1
InChIInChI=1S/C13H15N3O2S/c1-7(14)11-10(16-13(15-2)19-11)8-3-5-9(6-4-8)12(17)18/h3-7H,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUDIHETBOMIOZCJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.57
Rot. Bonds4

About 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid

4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 82541821) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid
PubChem CID82541821
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid
SMILESCNc1nc(-c2ccc(C(=O)O)cc2)c(C(C)N)s1
InChIInChI=1S/C13H15N3O2S/c1-7(14)11-10(16-13(15-2)19-11)8-3-5-9(6-4-8)12(17)18/h3-7H,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUDIHETBOMIOZCJ-UHFFFAOYSA-N
XLogP2.57
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-aminoethyl)-4-(3,5-difluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 82541961
5-(1-aminoethyl)-N-methyl-4-(2-methylphenyl)-1,3-thiazol-2-amine
CID 82542153
5-(1-aminoethyl)-4-(2-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
CID 82542023
5-(1-aminoethyl)-4-(5-chloro-2-methylphenyl)-N-methyl-1,3-thiazol-2-amine
CID 82541728
1-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanamine
CID 82542174
4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid
CID 163471178
4-[5-(1-aminoethyl)-2-methyl-1,3-thiazol-4-yl]phenol
CID 82542124
2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
CID 18377605
5-(4-aminobutan-2-yl)-4-[4-[(dimethylamino)methyl]phenyl]-N-methyl-1,3-thiazol-2-amine
CID 110447585
4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid
CID 118591961
4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid
CID 58256895
4-(3,4-difluorophenyl)-N-methyl-5-[1-(methylamino)ethyl]-1,3-thiazol-2-amine
CID 82540359

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid (CID 82541821) is 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid is CNc1nc(-c2ccc(C(=O)O)cc2)c(C(C)N)s1.
What is the InChIKey of 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is UDIHETBOMIOZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-7(14)11-10(16-13(15-2)19-11)8-3-5-9(6-4-8)12(17)18/h3-7H,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid?
4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethyl)-2-(methylamino)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 82541821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).