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

C16H10BrFN2O3S — CID 7789499

IUPAC[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate
SMILESN#CSc1ccc(NC(=O)COC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C16H10BrFN2O3S/c17-13-7-12(24-9-19)5-6-14(13)20-15(21)8-23-16(22)10-1-3-11(18)4-2-10/h1-7H,8H2,(H,20,21)
InChIKeyHAPIDMVRIRJKPY-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.96
Rot. Bonds5

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

[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate (PubChem CID 7789499) has the molecular formula C16H10BrFN2O3S and a molecular weight of 409.24 g/mol. Its IUPAC name is [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate
PubChem CID7789499
Molecular FormulaC16H10BrFN2O3S
Molecular Weight409.24 g/mol
Exact Mass407.96
IUPAC Name[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate
SMILESN#CSc1ccc(NC(=O)COC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C16H10BrFN2O3S/c17-13-7-12(24-9-19)5-6-14(13)20-15(21)8-23-16(22)10-1-3-11(18)4-2-10/h1-7H,8H2,(H,20,21)
InChIKeyHAPIDMVRIRJKPY-UHFFFAOYSA-N
XLogP3.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 2-methoxyacetate
CID 8018828
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133651

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate (CID 7789499) is [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate is N#CSc1ccc(NC(=O)COC(=O)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is HAPIDMVRIRJKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O3S/c17-13-7-12(24-9-19)5-6-14(13)20-15(21)8-23-16(22)10-1-3-11(18)4-2-10/h1-7H,8H2,(H,20,21).
What are the key properties of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate?
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 409.24 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate is sourced from PubChem (CID 7789499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).