(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C16H10FNOS — CID 5341830

IUPAC(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H10FNOS/c17-12-8-5-11(6-9-12)7-10-14(19)16-18-13-3-1-2-4-15(13)20-16/h1-10H/b10-7+
InChIKeyUPJRODYSFLHGNJ-JXMROGBWSA-N
MW283.33 g/mol
LogP4.33
Rot. Bonds3

About (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 5341830) has the molecular formula C16H10FNOS and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID5341830
Molecular FormulaC16H10FNOS
Molecular Weight283.33 g/mol
Exact Mass283.05
IUPAC Name(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H10FNOS/c17-12-8-5-11(6-9-12)7-10-14(19)16-18-13-3-1-2-4-15(13)20-16/h1-10H/b10-7+
InChIKeyUPJRODYSFLHGNJ-JXMROGBWSA-N
XLogP4.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 5341830) is (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is UPJRODYSFLHGNJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H10FNOS/c17-12-8-5-11(6-9-12)7-10-14(19)16-18-13-3-1-2-4-15(13)20-16/h1-10H/b10-7+.
What are the key properties of (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 283.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5341830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).