N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide

C31H25N3O2S — CID 4117252

About N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide

N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 4117252) has the molecular formula C31H25N3O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide
• PubChem CID: 4117252
• Molecular Formula: C31H25N3O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1
• InChI: InChI=1S/C31H25N3O2S/c35-30(15-12-23-7-2-1-3-8-23)33(20-28-11-6-18-36-28)17-16-27-22-37-31-32-29(21-34(27)31)26-14-13-24-9-4-5-10-25(24)19-26/h1-15,18-19,21-22H,16-17,20H2
• InChIKey: KXRMIJJAIKRCKG-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 50.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide?

The IUPAC name of N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide (CID 4117252) is N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1.

What is the InChIKey of N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide?

The InChIKey is KXRMIJJAIKRCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2S/c35-30(15-12-23-7-2-1-3-8-23)33(20-28-11-6-18-36-28)17-16-27-22-37-31-32-29(21-34(27)31)26-14-13-24-9-4-5-10-25(24)19-26/h1-15,18-19,21-22H,16-17,20H2.

What are the key properties of N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide?

N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 503.63 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4117252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).