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

C23H19ClN2O3S — CID 51353474

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

(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 51353474) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 51353474
• Molecular Formula: C23H19ClN2O3S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.08
• IUPAC Name: (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/c2c(-c3ccc(Cl)cc3)nc3sc(C)cn23)cc1OC
• InChI: InChI=1S/C23H19ClN2O3S/c1-14-13-26-18(22(25-23(26)30-14)15-4-7-17(24)8-5-15)9-10-19(27)16-6-11-20(28-2)21(12-16)29-3/h4-13H,1-3H3/b10-9+
• InChIKey: ILDIDFNZSLSYDA-MDZDMXLPSA-N
• XLogP: 5.94
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 51353474) is (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c(-c3ccc(Cl)cc3)nc3sc(C)cn23)cc1OC.

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

The InChIKey is ILDIDFNZSLSYDA-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-14-13-26-18(22(25-23(26)30-14)15-4-7-17(24)8-5-15)9-10-19(27)16-6-11-20(28-2)21(12-16)29-3/h4-13H,1-3H3/b10-9+.

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

(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 438.94 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 51353474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).