(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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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate
CID 74005298
(E)-3-(4-fluorophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 71307712
1,3-benzothiazol-2-yl-(2-fluorophenyl)methanone
CID 83393932
(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
N-(5-fluoro-2-hydroxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 118657800
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44942220

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).