[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C18H11F3N2O3S — CID 7907629

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H11F3N2O3S/c19-10-5-6-12(18(21)17(10)20)22-14(24)9-26-16(25)8-7-15-23-11-3-1-2-4-13(11)27-15/h1-8H,9H2,(H,22,24)/b8-7+
InChIKeyOSWAISNHWXQEBJ-BQYQJAHWSA-N
MW392.36 g/mol
LogP3.91
Rot. Bonds5

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 7907629) has the molecular formula C18H11F3N2O3S and a molecular weight of 392.36 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID7907629
Molecular FormulaC18H11F3N2O3S
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H11F3N2O3S/c19-10-5-6-12(18(21)17(10)20)22-14(24)9-26-16(25)8-7-15-23-11-3-1-2-4-13(11)27-15/h1-8H,9H2,(H,22,24)/b8-7+
InChIKeyOSWAISNHWXQEBJ-BQYQJAHWSA-N
XLogP3.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907565
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107873
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 2509246
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905033
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 42903738
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527372

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 7907629) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is OSWAISNHWXQEBJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H11F3N2O3S/c19-10-5-6-12(18(21)17(10)20)22-14(24)9-26-16(25)8-7-15-23-11-3-1-2-4-13(11)27-15/h1-8H,9H2,(H,22,24)/b8-7+.
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 392.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 7907629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).