(3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one

C26H29ClN2O5S — CID 138320066

About (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one

(3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one (PubChem CID 138320066) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one.

Molecular Properties

• Compound Name: (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one
• PubChem CID: 138320066
• Molecular Formula: C26H29ClN2O5S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.15
• IUPAC Name: (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one
• SMILES: O=C1NS(=O)(=O)CCOCC/C=C\CCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C26H29ClN2O5S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-33-13-14-35(31,32)28-25(30)20-5-8-24(34-18-26)23(29)16-20/h1-2,5-8,15-16H,3-4,9-14,17-18H2,(H,28,30)/b2-1-/t26-/m0/s1
• InChIKey: FXFAQBXWILEZHM-XJJVJZOFSA-N
• XLogP: 3.85
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one?

The IUPAC name of (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one (CID 138320066) is (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one.

What is the SMILES notation for (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one?

The canonical SMILES for (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one is O=C1NS(=O)(=O)CCOCC/C=C\CCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one?

The InChIKey is FXFAQBXWILEZHM-XJJVJZOFSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-33-13-14-35(31,32)28-25(30)20-5-8-24(34-18-26)23(29)16-20/h1-2,5-8,15-16H,3-4,9-14,17-18H2,(H,28,30)/b2-1-/t26-/m0/s1.

What are the key properties of (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one?

(3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one has a molecular weight of 517.05 g/mol, XLogP of 3.85, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one is sourced from PubChem (CID 138320066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).