1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one

C22H17FN2OS — CID 70896562

IUPAC1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2c(-c3ccc(F)cc3)nc3sccn23)cc1C
InChIInChI=1S/C22H17FN2OS/c1-14-3-4-17(13-15(14)2)20(26)10-9-19-21(16-5-7-18(23)8-6-16)24-22-25(19)11-12-27-22/h3-13H,1-2H3
InChIKeyZUNLSQRZEDGQGO-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.71
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one

1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (PubChem CID 70896562) has the molecular formula C22H17FN2OS and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
PubChem CID70896562
Molecular FormulaC22H17FN2OS
Molecular Weight376.46 g/mol
Exact Mass376.10
IUPAC Name1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2c(-c3ccc(F)cc3)nc3sccn23)cc1C
InChIInChI=1S/C22H17FN2OS/c1-14-3-4-17(13-15(14)2)20(26)10-9-19-21(16-5-7-18(23)8-6-16)24-22-25(19)11-12-27-22/h3-13H,1-2H3
InChIKeyZUNLSQRZEDGQGO-UHFFFAOYSA-N
XLogP5.71
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.71
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 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (CID 70896562) is 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2c(-c3ccc(F)cc3)nc3sccn23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The InChIKey is ZUNLSQRZEDGQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2OS/c1-14-3-4-17(13-15(14)2)20(26)10-9-19-21(16-5-7-18(23)8-6-16)24-22-25(19)11-12-27-22/h3-13H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one has a molecular weight of 376.46 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 70896562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).