7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C27H29ClN2O8S — CID 163054639

About 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163054639) has the molecular formula C27H29ClN2O8S and a molecular weight of 577.06 g/mol. Its IUPAC name is 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 163054639
• Molecular Formula: C27H29ClN2O8S
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.13
• IUPAC Name: 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1ccc(NC2=CC(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)C2)cc1N1CCCCS1(=O)=O
• InChI: InChI=1S/C27H29ClN2O8S/c1-15-11-17(29-16-7-8-19(35-2)18(12-16)30-9-5-6-10-39(30,33)34)13-22(31)27(15)26(32)23-20(36-3)14-21(37-4)24(28)25(23)38-27/h7-8,12-15,29H,5-6,9-11H2,1-4H3
• InChIKey: IOSMPMFRPHROTR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
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'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163054639) is 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

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

The canonical SMILES for 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1ccc(NC2=CC(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)C2)cc1N1CCCCS1(=O)=O.

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

The InChIKey is IOSMPMFRPHROTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O8S/c1-15-11-17(29-16-7-8-19(35-2)18(12-16)30-9-5-6-10-39(30,33)34)13-22(31)27(15)26(32)23-20(36-3)14-21(37-4)24(28)25(23)38-27/h7-8,12-15,29H,5-6,9-11H2,1-4H3.

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

7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 577.06 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163054639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).