3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid

C13H13BrN2O3S2 — CID 119236509

IUPAC3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Cc1csc(-c2cc(Br)cs2)n1)C(=O)O
InChIInChI=1S/C13H13BrN2O3S2/c1-7(13(18)19)4-15-11(17)3-9-6-21-12(16-9)10-2-8(14)5-20-10/h2,5-7H,3-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyFQJOCRDTUKIFIW-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.01
Rot. Bonds6

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

3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 119236509) has the molecular formula C13H13BrN2O3S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID119236509
Molecular FormulaC13H13BrN2O3S2
Molecular Weight389.30 g/mol
Exact Mass387.96
IUPAC Name3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Cc1csc(-c2cc(Br)cs2)n1)C(=O)O
InChIInChI=1S/C13H13BrN2O3S2/c1-7(13(18)19)4-15-11(17)3-9-6-21-12(16-9)10-2-8(14)5-20-10/h2,5-7H,3-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyFQJOCRDTUKIFIW-UHFFFAOYSA-N
XLogP3.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylpropyl)acetamide
CID 55884860
propan-2-yl 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 56546933
methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate
CID 52687885
N'-[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 55857445
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55884605
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 55855510
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95652564
N'-[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-5-chloro-2-hydroxybenzohydrazide
CID 55855781
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
CID 55884855
N-[(2R)-2-hydroxypropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 83032506
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
CID 55884476

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid (CID 119236509) is 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)Cc1csc(-c2cc(Br)cs2)n1)C(=O)O.
What is the InChIKey of 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is FQJOCRDTUKIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S2/c1-7(13(18)19)4-15-11(17)3-9-6-21-12(16-9)10-2-8(14)5-20-10/h2,5-7H,3-4H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 389.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119236509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).