[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate

C12H11BrN2O4S — CID 8018828

IUPAC[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(SC#N)cc1Br
InChIInChI=1S/C12H11BrN2O4S/c1-18-6-12(17)19-5-11(16)15-10-3-2-8(20-7-14)4-9(10)13/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyWHVASPZPFCVBRK-UHFFFAOYSA-N
MW359.20 g/mol
LogP2.15
Rot. Bonds6

About [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate

[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate (PubChem CID 8018828) has the molecular formula C12H11BrN2O4S and a molecular weight of 359.20 g/mol. Its IUPAC name is [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate
PubChem CID8018828
Molecular FormulaC12H11BrN2O4S
Molecular Weight359.20 g/mol
Exact Mass357.96
IUPAC Name[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(SC#N)cc1Br
InChIInChI=1S/C12H11BrN2O4S/c1-18-6-12(17)19-5-11(16)15-10-3-2-8(20-7-14)4-9(10)13/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyWHVASPZPFCVBRK-UHFFFAOYSA-N
XLogP2.15
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate
CID 7868478
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate
CID 7789499
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590404
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736405
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate (CID 8018828) is [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc(SC#N)cc1Br.
What is the InChIKey of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate?
The InChIKey is WHVASPZPFCVBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S/c1-18-6-12(17)19-5-11(16)15-10-3-2-8(20-7-14)4-9(10)13/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate?
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate has a molecular weight of 359.20 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 8018828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).