2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid

C13H14BrN3O2S — CID 104528068

IUPAC2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(C)c(Nc2nc(C(N)C(=O)O)cs2)c(Br)c1
InChIInChI=1S/C13H14BrN3O2S/c1-6-3-7(2)11(8(14)4-6)17-13-16-9(5-20-13)10(15)12(18)19/h3-5,10H,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWYJHHFSKMLZFEF-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.35
Rot. Bonds4

About 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104528068) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid
PubChem CID104528068
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(C)c(Nc2nc(C(N)C(=O)O)cs2)c(Br)c1
InChIInChI=1S/C13H14BrN3O2S/c1-6-3-7(2)11(8(14)4-6)17-13-16-9(5-20-13)10(15)12(18)19/h3-5,10H,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWYJHHFSKMLZFEF-UHFFFAOYSA-N
XLogP3.35
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[2-(2,6-dibromoanilino)-1,3-thiazol-4-yl]acetic acid
CID 107604300
2-amino-2-[2-(2,4,6-trimethylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 104527032
2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 104528017
2-amino-2-[2-(3-bromoanilino)-1,3-thiazol-4-yl]acetic acid
CID 113422994
2-amino-2-[2-[(4-methyl-3-pyridinyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 104527885
ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 80567895
2-amino-2-[2-(4-bromo-2-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113423016
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 104528096
2-amino-2-[2-(4-tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527370
2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527434
2-amino-2-[2-(2,5-dichloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527348

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid (CID 104528068) is 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid is Cc1cc(C)c(Nc2nc(C(N)C(=O)O)cs2)c(Br)c1.
What is the InChIKey of 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WYJHHFSKMLZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-6-3-7(2)11(8(14)4-6)17-13-16-9(5-20-13)10(15)12(18)19/h3-5,10H,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 356.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104528068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).