2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid

C11H12BrNO3S — CID 104569112

IUPAC2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(Br)cc1NC(=O)CSCC(=O)O
InChIInChI=1S/C11H12BrNO3S/c1-7-2-3-8(12)4-9(7)13-10(14)5-17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeySDNPJKVWVGDXID-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569112) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569112
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(Br)cc1NC(=O)CSCC(=O)O
InChIInChI=1S/C11H12BrNO3S/c1-7-2-3-8(12)4-9(7)13-10(14)5-17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeySDNPJKVWVGDXID-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570178
2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570226
N-(5-bromo-2-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957842
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
N-(5-bromo-2-methylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43806572
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
N-(5-bromo-2-methylphenyl)-2-phenoxyacetamide
CID 43806384
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid (CID 104569112) is 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid is Cc1ccc(Br)cc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is SDNPJKVWVGDXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-7-2-3-8(12)4-9(7)13-10(14)5-17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 318.19 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).