(E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one

C15H13FN2OS — CID 129175063

IUPAC(E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1nccn1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C15H13FN2OS/c16-12-3-1-11(2-4-12)14(19)7-10-20-15-17-8-9-18(15)13-5-6-13/h1-4,7-10,13H,5-6H2/b10-7+
InChIKeyJXHXDVIIGWROIV-JXMROGBWSA-N
MW288.35 g/mol
LogP3.85
Rot. Bonds5

About (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 129175063) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID129175063
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name(E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1nccn1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C15H13FN2OS/c16-12-3-1-11(2-4-12)14(19)7-10-20-15-17-8-9-18(15)13-5-6-13/h1-4,7-10,13H,5-6H2/b10-7+
InChIKeyJXHXDVIIGWROIV-JXMROGBWSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one (CID 129175063) is (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/Sc1nccn1C1CC1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is JXHXDVIIGWROIV-JXMROGBWSA-N. The full InChI is InChI=1S/C15H13FN2OS/c16-12-3-1-11(2-4-12)14(19)7-10-20-15-17-8-9-18(15)13-5-6-13/h1-4,7-10,13H,5-6H2/b10-7+.
What are the key properties of (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 288.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 129175063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).