7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C25H30ClN3O5S — CID 163094035

About 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163094035) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 163094035
• Molecular Formula: C25H30ClN3O5S
• Molecular Weight: 520.05 g/mol
• Exact Mass: 519.16
• IUPAC Name: 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(N3CCN(C4=NCC(C)(C)S4)CC3)CC1C)C2=O
• InChI: InChI=1S/C25H30ClN3O5S/c1-14-10-15(28-6-8-29(9-7-28)23-27-13-24(2,3)35-23)11-18(30)25(14)22(31)19-16(32-4)12-17(33-5)20(26)21(19)34-25/h11-12,14H,6-10,13H2,1-5H3
• InChIKey: QPMOESPVOJGAPT-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 80.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.05
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163094035) is 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(N3CCN(C4=NCC(C)(C)S4)CC3)CC1C)C2=O.

What is the InChIKey of 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is QPMOESPVOJGAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5S/c1-14-10-15(28-6-8-29(9-7-28)23-27-13-24(2,3)35-23)11-18(30)25(14)22(31)19-16(32-4)12-17(33-5)20(26)21(19)34-25/h11-12,14H,6-10,13H2,1-5H3.

What are the key properties of 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 520.05 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3'-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163094035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).