(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one

C26H23ClN2O3S2 — CID 147517670

About (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one (PubChem CID 147517670) has the molecular formula C26H23ClN2O3S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one
• PubChem CID: 147517670
• Molecular Formula: C26H23ClN2O3S2
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.08
• IUPAC Name: (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one
• SMILES: CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nc4sc(C)cn24)O3)s1
• InChI: InChI=1S/C26H23ClN2O3S2/c1-14-13-29-22(15(2)28-26(29)33-14)7-5-19(31)4-6-20-11-18-10-17(12-21(27)25(18)32-20)24-9-8-23(34-24)16(3)30/h5,7-10,12-13,20H,4,6,11H2,1-3H3/b7-5+
• InChIKey: FKNRYOXTTDDNOD-FNORWQNLSA-N
• XLogP: 6.96
• TPSA: 60.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	6.96
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)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one?

The IUPAC name of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one (CID 147517670) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one.

What is the SMILES notation for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one?

The canonical SMILES for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nc4sc(C)cn24)O3)s1.

What is the InChIKey of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one?

The InChIKey is FKNRYOXTTDDNOD-FNORWQNLSA-N. The full InChI is InChI=1S/C26H23ClN2O3S2/c1-14-13-29-22(15(2)28-26(29)33-14)7-5-19(31)4-6-20-11-18-10-17(12-21(27)25(18)32-20)24-9-8-23(34-24)16(3)30/h5,7-10,12-13,20H,4,6,11H2,1-3H3/b7-5+.

What are the key properties of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one?

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one has a molecular weight of 511.07 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 147517670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).