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

C38H31N3OS — CID 137122165

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

(5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 137122165) has the molecular formula C38H31N3OS and a molecular weight of 577.75 g/mol. Its IUPAC name is (5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 137122165
• Molecular Formula: C38H31N3OS
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.22
• IUPAC Name: (5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)S/C1=C\c1cccc2ccccc12
• InChI: InChI=1S/C38H31N3OS/c42-37-35(22-28-16-9-15-25-14-7-8-17-30(25)28)43-38(40-37)39-29-23-33-31(26-10-3-1-4-11-26)18-20-41-21-19-32(34(24-29)36(33)41)27-12-5-2-6-13-27/h1-17,22-24,31-32H,18-21H2,(H,39,40,42)/b35-22-/t31-,32-/m1/s1
• InChIKey: XDENQFTUJJHPLO-IFOFPXPVSA-N
• XLogP: 8.61
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one (CID 137122165) is (5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)S/C1=C\c1cccc2ccccc12.

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

The InChIKey is XDENQFTUJJHPLO-IFOFPXPVSA-N. The full InChI is InChI=1S/C38H31N3OS/c42-37-35(22-28-16-9-15-25-14-7-8-17-30(25)28)43-38(40-37)39-29-23-33-31(26-10-3-1-4-11-26)18-20-41-21-19-32(34(24-29)36(33)41)27-12-5-2-6-13-27/h1-17,22-24,31-32H,18-21H2,(H,39,40,42)/b35-22-/t31-,32-/m1/s1.

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

(5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 577.75 g/mol, XLogP of 8.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 137122165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).