2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid

C11H13NO3S — CID 4713231

IUPAC2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid
SMILESCc1cc(N(C)C(=O)C(=O)O)cc(C)c1S
InChIInChI=1S/C11H13NO3S/c1-6-4-8(5-7(2)9(6)16)12(3)10(13)11(14)15/h4-5,16H,1-3H3,(H,14,15)
InChIKeyQYLRYCPPPCTSLG-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.64
Rot. Bonds1

About 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid

2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid (PubChem CID 4713231) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid
PubChem CID4713231
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid
SMILESCc1cc(N(C)C(=O)C(=O)O)cc(C)c1S
InChIInChI=1S/C11H13NO3S/c1-6-4-8(5-7(2)9(6)16)12(3)10(13)11(14)15/h4-5,16H,1-3H3,(H,14,15)
InChIKeyQYLRYCPPPCTSLG-UHFFFAOYSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-(N,3,5-trimethylanilino)acetic acid
CID 62001578
methyl-(3,4,5-trimethylphenyl)carbamic acid
CID 57310686
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 83630391
2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
CID 115141236
2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-oxoacetic acid
CID 115141265
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
(4-isocyano-3-methylphenyl)-methylcarbamic acid
CID 88837202
(E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide
CID 130425057
N-(3,5-dimethylphenyl)-2-hydrazinyl-N-methyl-2-oxoacetamide
CID 62003274
1-(4-methoxy-3,5-dimethylphenyl)-1-methylurea
CID 115168292
2-[methyl-(2-oxo-1,3-dihydroindol-5-yl)amino]-2-oxoacetic acid
CID 115141221
(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
CID 172787778

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid?
The IUPAC name of 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid (CID 4713231) is 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid.
What is the SMILES notation for 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid?
The canonical SMILES for 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid is Cc1cc(N(C)C(=O)C(=O)O)cc(C)c1S.
What is the InChIKey of 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid?
The InChIKey is QYLRYCPPPCTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-6-4-8(5-7(2)9(6)16)12(3)10(13)11(14)15/h4-5,16H,1-3H3,(H,14,15).
What are the key properties of 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid?
2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(N,3,5-trimethyl-4-sulfanylanilino)acetic acid is sourced from PubChem (CID 4713231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).