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

C38H37N3O3S — CID 137044609

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

(5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137044609) has the molecular formula C38H37N3O3S and a molecular weight of 615.80 g/mol. Its IUPAC name is (5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137044609
• Molecular Formula: C38H37N3O3S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.26
• IUPAC Name: (5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1OC
• InChI: InChI=1S/C38H37N3O3S/c1-3-20-44-33-15-14-25(21-34(33)43-2)22-35-37(42)40-38(45-35)39-28-23-31-29(26-10-6-4-7-11-26)16-18-41-19-17-30(32(24-28)36(31)41)27-12-8-5-9-13-27/h4-15,21-24,29-30H,3,16-20H2,1-2H3,(H,39,40,42)/b35-22-/t29-,30+
• InChIKey: GYHLIDJTTSLUCS-FJZLOJTQSA-N
• XLogP: 8.25
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137044609) is (5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCOc1ccc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc1OC.

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

The InChIKey is GYHLIDJTTSLUCS-FJZLOJTQSA-N. The full InChI is InChI=1S/C38H37N3O3S/c1-3-20-44-33-15-14-25(21-34(33)43-2)22-35-37(42)40-38(45-35)39-28-23-31-29(26-10-6-4-7-11-26)16-18-41-19-17-30(32(24-28)36(31)41)27-12-8-5-9-13-27/h4-15,21-24,29-30H,3,16-20H2,1-2H3,(H,39,40,42)/b35-22-/t29-,30+.

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

(5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 615.80 g/mol, XLogP of 8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).