(5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C43H37IN4O5S — CID 137107689

About (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137107689) has the molecular formula C43H37IN4O5S and a molecular weight of 848.76 g/mol. Its IUPAC name is (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137107689
• Molecular Formula: C43H37IN4O5S
• Molecular Weight: 848.76 g/mol
• Exact Mass: 848.15
• IUPAC Name: (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C43H37IN4O5S/c1-2-52-38-22-28(21-37(44)41(38)53-26-27-13-15-32(16-14-27)48(50)51)23-39-42(49)46-43(54-39)45-31-24-35-33(29-9-5-3-6-10-29)17-19-47-20-18-34(36(25-31)40(35)47)30-11-7-4-8-12-30/h3-16,21-25,33-34H,2,17-20,26H2,1H3,(H,45,46,49)/b39-23-/t33-,34-/m0/s1
• InChIKey: SSFASDGBNBFDGK-IBWQWTTNSA-N
• XLogP: 9.95
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.76
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137107689) is (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SSFASDGBNBFDGK-IBWQWTTNSA-N. The full InChI is InChI=1S/C43H37IN4O5S/c1-2-52-38-22-28(21-37(44)41(38)53-26-27-13-15-32(16-14-27)48(50)51)23-39-42(49)46-43(54-39)45-31-24-35-33(29-9-5-3-6-10-29)17-19-47-20-18-34(36(25-31)40(35)47)30-11-7-4-8-12-30/h3-16,21-25,33-34H,2,17-20,26H2,1H3,(H,45,46,49)/b39-23-/t33-,34-/m0/s1.

What are the key properties of (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 848.76 g/mol, XLogP of 9.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).