[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate

C12H7Br3N2O4S — CID 23878041

IUPAC[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)cc(Br)c1O)Nc1ncc(Br)s1
InChIInChI=1S/C12H7Br3N2O4S/c13-5-1-6(10(19)7(14)2-5)11(20)21-4-9(18)17-12-16-3-8(15)22-12/h1-3,19H,4H2,(H,16,17,18)
InChIKeyYBRLUEUPOKXMCN-UHFFFAOYSA-N
MW514.98 g/mol
LogP3.93
Rot. Bonds4

About [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate

[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate (PubChem CID 23878041) has the molecular formula C12H7Br3N2O4S and a molecular weight of 514.98 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
PubChem CID23878041
Molecular FormulaC12H7Br3N2O4S
Molecular Weight514.98 g/mol
Exact Mass511.77
IUPAC Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)cc(Br)c1O)Nc1ncc(Br)s1
InChIInChI=1S/C12H7Br3N2O4S/c13-5-1-6(10(19)7(14)2-5)11(20)21-4-9(18)17-12-16-3-8(15)22-12/h1-3,19H,4H2,(H,16,17,18)
InChIKeyYBRLUEUPOKXMCN-UHFFFAOYSA-N
XLogP3.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate with MolForge

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Related Compounds

[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 23763238
2-(4-bromophenoxy)-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 35524705
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 23936870
2-amino-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 60785743
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 23770577
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 23852012
N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 60654828
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23761427
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 23883215
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 23794953
N-(5-bromo-1,3-thiazol-2-yl)butanamide
CID 22170788

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate (CID 23878041) is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate.
What is the SMILES notation for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The canonical SMILES for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)cc(Br)c1O)Nc1ncc(Br)s1.
What is the InChIKey of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The InChIKey is YBRLUEUPOKXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3N2O4S/c13-5-1-6(10(19)7(14)2-5)11(20)21-4-9(18)17-12-16-3-8(15)22-12/h1-3,19H,4H2,(H,16,17,18).
What are the key properties of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate has a molecular weight of 514.98 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate is sourced from PubChem (CID 23878041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).