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

C42H35Br2N3O3S — CID 137044663

About (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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 137044663) has the molecular formula C42H35Br2N3O3S and a molecular weight of 821.63 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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: 137044663
• Molecular Formula: C42H35Br2N3O3S
• Molecular Weight: 821.63 g/mol
• Exact Mass: 819.08
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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: COc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C42H35Br2N3O3S/c1-49-37-21-27(20-36(44)40(37)50-25-26-12-14-30(43)15-13-26)22-38-41(48)46-42(51-38)45-31-23-34-32(28-8-4-2-5-9-28)16-18-47-19-17-33(35(24-31)39(34)47)29-10-6-3-7-11-29/h2-15,20-24,32-33H,16-19,25H2,1H3,(H,45,46,48)/b38-22-/t32-,33-/m1/s1
• InChIKey: AOAXSSCSHIFADE-VIPYRXGGSA-N
• XLogP: 10.57
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.63
LogP ≤ 5	10.57
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)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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 137044663) is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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 COc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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 AOAXSSCSHIFADE-VIPYRXGGSA-N. The full InChI is InChI=1S/C42H35Br2N3O3S/c1-49-37-21-27(20-36(44)40(37)50-25-26-12-14-30(43)15-13-26)22-38-41(48)46-42(51-38)45-31-23-34-32(28-8-4-2-5-9-28)16-18-47-19-17-33(35(24-31)39(34)47)29-10-6-3-7-11-29/h2-15,20-24,32-33H,16-19,25H2,1H3,(H,45,46,48)/b38-22-/t32-,33-/m1/s1.

What are the key properties of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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 821.63 g/mol, XLogP of 10.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-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 137044663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).