N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C29H24BrClN2O5S — CID 126349582

About N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126349582) has the molecular formula C29H24BrClN2O5S and a molecular weight of 627.94 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126349582
• Molecular Formula: C29H24BrClN2O5S
• Molecular Weight: 627.94 g/mol
• Exact Mass: 626.03
• IUPAC Name: N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(OC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H24BrClN2O5S/c1-3-6-20-13-19(14-24(37-2)27(20)38-17-18-9-11-21(31)12-10-18)15-25-28(35)33(29(36)39-25)16-26(34)32-23-8-5-4-7-22(23)30/h3-5,7-15H,1,6,16-17H2,2H3,(H,32,34)/b25-15-
• InChIKey: HUJFUTUDXUPGTR-MYYYXRDXSA-N
• XLogP: 7.09
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.94
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126349582) is N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(OC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is HUJFUTUDXUPGTR-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H24BrClN2O5S/c1-3-6-20-13-19(14-24(37-2)27(20)38-17-18-9-11-21(31)12-10-18)15-25-28(35)33(29(36)39-25)16-26(34)32-23-8-5-4-7-22(23)30/h3-5,7-15H,1,6,16-17H2,2H3,(H,32,34)/b25-15-.

What are the key properties of N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 627.94 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126349582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).