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

C34H28ClN3OS — CID 137107364

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

(5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one (PubChem CID 137107364) has the molecular formula C34H28ClN3OS and a molecular weight of 562.14 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
• PubChem CID: 137107364
• Molecular Formula: C34H28ClN3OS
• Molecular Weight: 562.14 g/mol
• Exact Mass: 561.16
• IUPAC Name: (5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)S/C1=C\c1ccc(Cl)cc1
• InChI: InChI=1S/C34H28ClN3OS/c35-25-13-11-22(12-14-25)19-31-33(39)37-34(40-31)36-26-20-29-27(23-7-3-1-4-8-23)15-17-38-18-16-28(30(21-26)32(29)38)24-9-5-2-6-10-24/h1-14,19-21,27-28H,15-18H2,(H,36,37,39)/b31-19-/t27-,28+
• InChIKey: FTQHCEXTVONQPK-MXLAILRNSA-N
• XLogP: 8.11
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.14
LogP ≤ 5	8.11
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)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one (CID 137107364) is (5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)S/C1=C\c1ccc(Cl)cc1.

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

The InChIKey is FTQHCEXTVONQPK-MXLAILRNSA-N. The full InChI is InChI=1S/C34H28ClN3OS/c35-25-13-11-22(12-14-25)19-31-33(39)37-34(40-31)36-26-20-29-27(23-7-3-1-4-8-23)15-17-38-18-16-28(30(21-26)32(29)38)24-9-5-2-6-10-24/h1-14,19-21,27-28H,15-18H2,(H,36,37,39)/b31-19-/t27-,28+.

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

(5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one has a molecular weight of 562.14 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).