(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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

C42H34Cl2IN3O3S — CID 137044283

About (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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 137044283) has the molecular formula C42H34Cl2IN3O3S and a molecular weight of 858.63 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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: 137044283
• Molecular Formula: C42H34Cl2IN3O3S
• Molecular Weight: 858.63 g/mol
• Exact Mass: 857.07
• IUPAC Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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: COc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C42H34Cl2IN3O3S/c1-50-37-19-25(18-36(45)40(37)51-24-28-12-13-29(43)21-35(28)44)20-38-41(49)47-42(52-38)46-30-22-33-31(26-8-4-2-5-9-26)14-16-48-17-15-32(34(23-30)39(33)48)27-10-6-3-7-11-27/h2-13,18-23,31-32H,14-17,24H2,1H3,(H,46,47,49)/b38-20-/t31-,32+
• InChIKey: DKZFTRDNQMYLDA-YCPXYNRGSA-N
• XLogP: 10.95
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.63
LogP ≤ 5	10.95
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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 137044283) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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 COc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@@H]4c3ccccc3)NC2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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 DKZFTRDNQMYLDA-YCPXYNRGSA-N. The full InChI is InChI=1S/C42H34Cl2IN3O3S/c1-50-37-19-25(18-36(45)40(37)51-24-28-12-13-29(43)21-35(28)44)20-38-41(49)47-42(52-38)46-30-22-33-31(26-8-4-2-5-9-26)14-16-48-17-15-32(34(23-30)39(33)48)27-10-6-3-7-11-27/h2-13,18-23,31-32H,14-17,24H2,1H3,(H,46,47,49)/b38-20-/t31-,32+.

What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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 858.63 g/mol, XLogP of 10.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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 137044283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).