(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C16H9BrFNO2S — CID 16551435

IUPAC(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)Oc1ccc(Br)cc1F
InChIInChI=1S/C16H9BrFNO2S/c17-10-5-6-13(11(18)9-10)21-16(20)8-7-15-19-12-3-1-2-4-14(12)22-15/h1-9H/b8-7+
InChIKeyPRHSSQTZLHTTKP-BQYQJAHWSA-N
MW378.22 g/mol
LogP4.82
Rot. Bonds3

About (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 16551435) has the molecular formula C16H9BrFNO2S and a molecular weight of 378.22 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID16551435
Molecular FormulaC16H9BrFNO2S
Molecular Weight378.22 g/mol
Exact Mass376.95
IUPAC Name(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)Oc1ccc(Br)cc1F
InChIInChI=1S/C16H9BrFNO2S/c17-10-5-6-13(11(18)9-10)21-16(20)8-7-15-19-12-3-1-2-4-14(12)22-15/h1-9H/b8-7+
InChIKeyPRHSSQTZLHTTKP-BQYQJAHWSA-N
XLogP4.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16548697
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905033
(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8898926
1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4826534
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907629
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738743
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 16551435) is (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2s1)Oc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is PRHSSQTZLHTTKP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H9BrFNO2S/c17-10-5-6-13(11(18)9-10)21-16(20)8-7-15-19-12-3-1-2-4-14(12)22-15/h1-9H/b8-7+.
What are the key properties of (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 378.22 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 16551435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).