[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C20H17FN2O3S — CID 8021360

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C20H17FN2O3S/c1-13-8-17(27-12-22)9-14(2)20(13)23-18(24)11-26-19(25)7-6-15-4-3-5-16(21)10-15/h3-10H,11H2,1-2H3,(H,23,24)/b7-6+
InChIKeyFEJWTEIWHCIXOA-VOTSOKGWSA-N
MW384.43 g/mol
LogP4.21
Rot. Bonds6

About [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8021360) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8021360
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C20H17FN2O3S/c1-13-8-17(27-12-22)9-14(2)20(13)23-18(24)11-26-19(25)7-6-15-4-3-5-16(21)10-15/h3-10H,11H2,1-2H3,(H,23,24)/b7-6+
InChIKeyFEJWTEIWHCIXOA-VOTSOKGWSA-N
XLogP4.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786132
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230909
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630065
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803041
ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7786042
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663536
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8021360) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is Cc1cc(SC#N)cc(C)c1NC(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is FEJWTEIWHCIXOA-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-13-8-17(27-12-22)9-14(2)20(13)23-18(24)11-26-19(25)7-6-15-4-3-5-16(21)10-15/h3-10H,11H2,1-2H3,(H,23,24)/b7-6+.
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 384.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8021360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).