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

C17H13FN2O3S — CID 7864241

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C17H13FN2O3S/c1-11-8-12(24-10-19)6-7-15(11)20-16(21)9-23-17(22)13-4-2-3-5-14(13)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyAYPIKMPECZEPLW-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.50
Rot. Bonds5

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

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 7864241) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID7864241
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C17H13FN2O3S/c1-11-8-12(24-10-19)6-7-15(11)20-16(21)9-23-17(22)13-4-2-3-5-14(13)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyAYPIKMPECZEPLW-UHFFFAOYSA-N
XLogP3.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.50
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-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 9067571
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590404
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 3443290
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887599
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507692
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate
CID 7868478

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate (CID 7864241) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)c1ccccc1F.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is AYPIKMPECZEPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-11-8-12(24-10-19)6-7-15(11)20-16(21)9-23-17(22)13-4-2-3-5-14(13)18/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 344.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 7864241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).