2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid

C11H12N2O6S — CID 115569447

IUPAC2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(NC(=O)CSCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6S/c1-19-7-2-3-8(9(4-7)13(17)18)12-10(14)5-20-6-11(15)16/h2-4H,5-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyLTBGILMDORCSMY-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.36
Rot. Bonds7

About 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 115569447) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID115569447
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(NC(=O)CSCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6S/c1-19-7-2-3-8(9(4-7)13(17)18)12-10(14)5-20-6-11(15)16/h2-4H,5-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyLTBGILMDORCSMY-UHFFFAOYSA-N
XLogP1.36
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785649
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
N-(4-methoxy-2-nitrophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915263
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569778
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid (CID 115569447) is 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid is COc1ccc(NC(=O)CSCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LTBGILMDORCSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-19-7-2-3-8(9(4-7)13(17)18)12-10(14)5-20-6-11(15)16/h2-4H,5-6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 300.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115569447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).