2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid

C13H13BrN2O3S2 — CID 119205677

IUPAC2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H13BrN2O3S2/c1-2-16(5-12(18)19)11(17)4-9-7-21-13(15-9)10-3-8(14)6-20-10/h3,6-7H,2,4-5H2,1H3,(H,18,19)
InChIKeyYGTUNXPPWYIZLL-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.11
Rot. Bonds6

About 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid

2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid (PubChem CID 119205677) has the molecular formula C13H13BrN2O3S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid
PubChem CID119205677
Molecular FormulaC13H13BrN2O3S2
Molecular Weight389.30 g/mol
Exact Mass387.96
IUPAC Name2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H13BrN2O3S2/c1-2-16(5-12(18)19)11(17)4-9-7-21-13(15-9)10-3-8(14)6-20-10/h3,6-7H,2,4-5H2,1H3,(H,18,19)
InChIKeyYGTUNXPPWYIZLL-UHFFFAOYSA-N
XLogP3.11
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid (CID 119205677) is 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Cc1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid?
The InChIKey is YGTUNXPPWYIZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S2/c1-2-16(5-12(18)19)11(17)4-9-7-21-13(15-9)10-3-8(14)6-20-10/h3,6-7H,2,4-5H2,1H3,(H,18,19).
What are the key properties of 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid?
2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid has a molecular weight of 389.30 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid is sourced from PubChem (CID 119205677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).