(5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

C21H21N3O2S — CID 130377537

About (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

(5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (PubChem CID 130377537) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
• PubChem CID: 130377537
• Molecular Formula: C21H21N3O2S
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.14
• IUPAC Name: (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
• SMILES: C/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccc[nH]1
• InChI: InChI=1S/C21H21N3O2S/c1-14(17-7-4-10-22-17)18-19(25)23-20(27-18)24-11-8-21(9-12-24)16-6-3-2-5-15(16)13-26-21/h2-7,10,22H,8-9,11-13H2,1H3/b18-14-
• InChIKey: FYTYUPZZQLHOIV-JXAWBTAJSA-N
• XLogP: 3.90
• TPSA: 57.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (CID 130377537) is (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is C/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccc[nH]1.

What is the InChIKey of (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

The InChIKey is FYTYUPZZQLHOIV-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14(17-7-4-10-22-17)18-19(25)23-20(27-18)24-11-8-21(9-12-24)16-6-3-2-5-15(16)13-26-21/h2-7,10,22H,8-9,11-13H2,1H3/b18-14-.

What are the key properties of (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

(5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one has a molecular weight of 379.49 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is sourced from PubChem (CID 130377537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).