[4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H16FNO3S — CID 71953161

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nc2ccccc2s1)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3S/c21-15-9-7-14(8-10-15)17(23)5-3-13-25-20(24)12-11-19-22-16-4-1-2-6-18(16)26-19/h1-2,4,6-12H,3,5,13H2
InChIKeyKRLFUVHTIJPSIV-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.65
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate

[4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 71953161) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID71953161
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nc2ccccc2s1)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3S/c21-15-9-7-14(8-10-15)17(23)5-3-13-25-20(24)12-11-19-22-16-4-1-2-6-18(16)26-19/h1-2,4,6-12H,3,5,13H2
InChIKeyKRLFUVHTIJPSIV-UHFFFAOYSA-N
XLogP4.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905033
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953152
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905025
(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate
CID 29315549
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907629
naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16548697
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907426
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527419
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 71953161) is [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(C=Cc1nc2ccccc2s1)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is KRLFUVHTIJPSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c21-15-9-7-14(8-10-15)17(23)5-3-13-25-20(24)12-11-19-22-16-4-1-2-6-18(16)26-19/h1-2,4,6-12H,3,5,13H2.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 369.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 71953161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).