(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C24H21FN2O4S — CID 51353357

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

(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 51353357) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 51353357
• Molecular Formula: C24H21FN2O4S
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.12
• IUPAC Name: (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sc(C)cn23)cc(OC)c1OC
• InChI: InChI=1S/C24H21FN2O4S/c1-14-13-27-18(22(26-24(27)32-14)15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)23(31-4)21(12-16)30-3/h5-13H,1-4H3/b10-9+
• InChIKey: OKCSEIZNHKOFSY-MDZDMXLPSA-N
• XLogP: 5.43
• TPSA: 62.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 51353357) is (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sc(C)cn23)cc(OC)c1OC.

What is the InChIKey of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is OKCSEIZNHKOFSY-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-14-13-27-18(22(26-24(27)32-14)15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)23(31-4)21(12-16)30-3/h5-13H,1-4H3/b10-9+.

What are the key properties of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 452.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 51353357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).