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

C30H27BrN2O5S — CID 126170995

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

2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126170995) has the molecular formula C30H27BrN2O5S and a molecular weight of 607.53 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126170995
• Molecular Formula: C30H27BrN2O5S
• Molecular Weight: 607.53 g/mol
• Exact Mass: 606.08
• IUPAC Name: 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H27BrN2O5S/c1-4-6-22-14-21(15-25(37-3)28(22)38-18-20-9-11-23(31)12-10-20)16-26-29(35)33(30(36)39-26)17-27(34)32-24-8-5-7-19(2)13-24/h4-5,7-16H,1,6,17-18H2,2-3H3,(H,32,34)/b26-16-
• InChIKey: MQRRNUWRTXVKSI-QQXSKIMKSA-N
• XLogP: 6.75
• 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	607.53
LogP ≤ 5	6.75
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 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126170995) is 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(Br)cc1.

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

The InChIKey is MQRRNUWRTXVKSI-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H27BrN2O5S/c1-4-6-22-14-21(15-25(37-3)28(22)38-18-20-9-11-23(31)12-10-20)16-26-29(35)33(30(36)39-26)17-27(34)32-24-8-5-7-19(2)13-24/h4-5,7-16H,1,6,17-18H2,2-3H3,(H,32,34)/b26-16-.

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

2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 607.53 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126170995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).