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

C16H11BrN2O3S — CID 7868478

IUPAC[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate
SMILESN#CSc1ccc(NC(=O)COC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H11BrN2O3S/c17-13-8-12(23-10-18)6-7-14(13)19-15(20)9-22-16(21)11-4-2-1-3-5-11/h1-8H,9H2,(H,19,20)
InChIKeyXOMPDHZNPRPTNA-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.82
Rot. Bonds5

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

[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate (PubChem CID 7868478) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate
PubChem CID7868478
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate
SMILESN#CSc1ccc(NC(=O)COC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H11BrN2O3S/c17-13-8-12(23-10-18)6-7-14(13)19-15(20)9-22-16(21)11-4-2-1-3-5-11/h1-8H,9H2,(H,19,20)
InChIKeyXOMPDHZNPRPTNA-UHFFFAOYSA-N
XLogP3.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.82
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] 4-fluorobenzoate
CID 7789499
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 2-methoxyacetate
CID 8018828
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate (CID 7868478) is [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate is N#CSc1ccc(NC(=O)COC(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate?
The InChIKey is XOMPDHZNPRPTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c17-13-8-12(23-10-18)6-7-14(13)19-15(20)9-22-16(21)11-4-2-1-3-5-11/h1-8H,9H2,(H,19,20).
What are the key properties of [2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate?
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate has a molecular weight of 391.25 g/mol, XLogP of 3.82, 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] benzoate is sourced from PubChem (CID 7868478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).