[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C17H12ClFN2O3S — CID 7820677

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H12ClFN2O3S/c1-10-7-11(25-9-20)5-6-14(10)21-15(22)8-24-17(23)16-12(18)3-2-4-13(16)19/h2-7H,8H2,1H3,(H,21,22)
InChIKeyQJAPJTSZEPHJSN-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.16
Rot. Bonds5

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 7820677) has the molecular formula C17H12ClFN2O3S and a molecular weight of 378.81 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID7820677
Molecular FormulaC17H12ClFN2O3S
Molecular Weight378.81 g/mol
Exact Mass378.02
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H12ClFN2O3S/c1-10-7-11(25-9-20)5-6-14(10)21-15(22)8-24-17(23)16-12(18)3-2-4-13(16)19/h2-7H,8H2,1H3,(H,21,22)
InChIKeyQJAPJTSZEPHJSN-UHFFFAOYSA-N
XLogP4.16
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.16
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-fluorobenzoate
CID 7864241
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723823
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820428
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590404
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507692
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2501220
[2-(2-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 3638109
[2-(2-fluoroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2356595
[2-(3-acetamidoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820358

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 7820677) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is QJAPJTSZEPHJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S/c1-10-7-11(25-9-20)5-6-14(10)21-15(22)8-24-17(23)16-12(18)3-2-4-13(16)19/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 378.81 g/mol, XLogP of 4.16, 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-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).