2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid

C14H15BrN2O2S — CID 114888414

IUPAC2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCCc1cnc(C(C)Nc2cccc(Br)c2C(=O)O)s1
InChIInChI=1S/C14H15BrN2O2S/c1-3-9-7-16-13(20-9)8(2)17-11-6-4-5-10(15)12(11)14(18)19/h4-8,17H,3H2,1-2H3,(H,18,19)
InChIKeyMMALDLJSOSZLPK-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.34
Rot. Bonds5

About 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid

2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (PubChem CID 114888414) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
PubChem CID114888414
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCCc1cnc(C(C)Nc2cccc(Br)c2C(=O)O)s1
InChIInChI=1S/C14H15BrN2O2S/c1-3-9-7-16-13(20-9)8(2)17-11-6-4-5-10(15)12(11)14(18)19/h4-8,17H,3H2,1-2H3,(H,18,19)
InChIKeyMMALDLJSOSZLPK-UHFFFAOYSA-N
XLogP4.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 107282266
2-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-6-fluorobenzonitrile
CID 112697218
6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]pyridazine-3-carboxylic acid
CID 113387337
5-bromo-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 115681173
2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
3-bromo-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 112696811
2,4-dibromo-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 103883113
4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-methylpyridazin-3-one
CID 115681189
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 114888447
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985
2-bromo-6-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 114888224
2-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107554326

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (CID 114888414) is 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is CCc1cnc(C(C)Nc2cccc(Br)c2C(=O)O)s1.
What is the InChIKey of 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The InChIKey is MMALDLJSOSZLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-3-9-7-16-13(20-9)8(2)17-11-6-4-5-10(15)12(11)14(18)19/h4-8,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid has a molecular weight of 355.26 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114888414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).