(3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C35H40ClN3O4S2 — CID 161072785

About (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 161072785) has the molecular formula C35H40ClN3O4S2 and a molecular weight of 666.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 161072785
• Molecular Formula: C35H40ClN3O4S2
• Molecular Weight: 666.31 g/mol
• Exact Mass: 665.21
• IUPAC Name: (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C=S1(=O)CCC/C=C/[C@@H](OCc2nccs2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1
• InChI: InChI=1S/C35H40ClN3O4S2/c1-45(41)17-4-2-3-7-31(42-21-33-37-15-16-44-33)28-11-8-26(28)20-39-22-35(14-5-6-24-18-27(36)10-12-29(24)35)23-43-32-13-9-25(19-30(32)39)34(40)38-45/h3,7,9-10,12-13,15-16,18-19,26,28,31H,1-2,4-6,8,11,14,17,20-23H2,(H,38,40,41)/b7-3+/t26-,28+,31+,35-,45?/m0/s1
• InChIKey: LSEXPGGGKAFBLJ-CFIIEWNLSA-N
• XLogP: 6.59
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.31
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 161072785) is (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C=S1(=O)CCC/C=C/[C@@H](OCc2nccs2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1.

What is the InChIKey of (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is LSEXPGGGKAFBLJ-CFIIEWNLSA-N. The full InChI is InChI=1S/C35H40ClN3O4S2/c1-45(41)17-4-2-3-7-31(42-21-33-37-15-16-44-33)28-11-8-26(28)20-39-22-35(14-5-6-24-18-27(36)10-12-29(24)35)23-43-32-13-9-25(19-30(32)39)34(40)38-45/h3,7,9-10,12-13,15-16,18-19,26,28,31H,1-2,4-6,8,11,14,17,20-23H2,(H,38,40,41)/b7-3+/t26-,28+,31+,35-,45?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 666.31 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E)-7-chloro-13'-methylidene-13'-oxo-7'-(1,3-thiazol-2-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 161072785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).