(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C13H10FNOS — CID 75407857

IUPAC(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncsc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H10FNOS/c1-9-13(17-8-15-9)7-6-12(16)10-2-4-11(14)5-3-10/h2-8H,1H3/b7-6+
InChIKeyKOYCWTXFFIBCCE-VOTSOKGWSA-N
MW247.29 g/mol
LogP3.49
Rot. Bonds3

About (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 75407857) has the molecular formula C13H10FNOS and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID75407857
Molecular FormulaC13H10FNOS
Molecular Weight247.29 g/mol
Exact Mass247.05
IUPAC Name(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncsc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H10FNOS/c1-9-13(17-8-15-9)7-6-12(16)10-2-4-11(14)5-3-10/h2-8H,1H3/b7-6+
InChIKeyKOYCWTXFFIBCCE-VOTSOKGWSA-N
XLogP3.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.49
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-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 75407857) is (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ncsc1/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is KOYCWTXFFIBCCE-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10FNOS/c1-9-13(17-8-15-9)7-6-12(16)10-2-4-11(14)5-3-10/h2-8H,1H3/b7-6+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 247.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 75407857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).