N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H22ClIN2O5S — CID 126182654

About N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126182654) has the molecular formula C27H22ClIN2O5S and a molecular weight of 648.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126182654
• Molecular Formula: C27H22ClIN2O5S
• Molecular Weight: 648.91 g/mol
• Exact Mass: 648.00
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C27H22ClIN2O5S/c1-16-3-9-20(13-21(16)28)30-25(32)14-31-26(33)24(37-27(31)34)12-18-6-10-22(23(11-18)35-2)36-15-17-4-7-19(29)8-5-17/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-12-
• InChIKey: LYWJQDINKRUYNB-MSXFZWOLSA-N
• XLogP: 6.52
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.91
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126182654) is N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccc(I)cc1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is LYWJQDINKRUYNB-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H22ClIN2O5S/c1-16-3-9-20(13-21(16)28)30-25(32)14-31-26(33)24(37-27(31)34)12-18-6-10-22(23(11-18)35-2)36-15-17-4-7-19(29)8-5-17/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-12-.

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 648.91 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126182654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).