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

C24H23N3O5S — CID 122191097

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

(E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 122191097) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is (E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 122191097
• Molecular Formula: C24H23N3O5S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.14
• IUPAC Name: (E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(-c2nc3sc(C)nn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C24H23N3O5S/c1-14-26-27-18(22(25-24(27)33-14)15-6-8-17(29-2)9-7-15)10-11-19(28)16-12-20(30-3)23(32-5)21(13-16)31-4/h6-13H,1-5H3/b11-10+
• InChIKey: YOXYWHYYSKGNQT-ZHACJKMWSA-N
• XLogP: 4.70
• TPSA: 84.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 122191097) is (E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(-c2nc3sc(C)nn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.

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

The InChIKey is YOXYWHYYSKGNQT-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-14-26-27-18(22(25-24(27)33-14)15-6-8-17(29-2)9-7-15)10-11-19(28)16-12-20(30-3)23(32-5)21(13-16)31-4/h6-13H,1-5H3/b11-10+.

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

(E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 465.53 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122191097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).