2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C30H22BrClN2O5S — CID 126238257

About 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126238257) has the molecular formula C30H22BrClN2O5S and a molecular weight of 637.94 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126238257
• Molecular Formula: C30H22BrClN2O5S
• Molecular Weight: 637.94 g/mol
• Exact Mass: 636.01
• IUPAC Name: 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4cccc5ccccc45)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C30H22BrClN2O5S/c1-38-22-11-9-21(10-12-22)33-27(35)16-34-29(36)26(40-30(34)37)15-18-13-24(31)28(25(32)14-18)39-17-20-7-4-6-19-5-2-3-8-23(19)20/h2-15H,16-17H2,1H3,(H,33,35)/b26-15+
• InChIKey: NUBYHPCTTWQEIH-CVKSISIWSA-N
• XLogP: 7.52
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.94
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126238257) is 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4cccc5ccccc45)c(Br)c3)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is NUBYHPCTTWQEIH-CVKSISIWSA-N. The full InChI is InChI=1S/C30H22BrClN2O5S/c1-38-22-11-9-21(10-12-22)33-27(35)16-34-29(36)26(40-30(34)37)15-18-13-24(31)28(25(32)14-18)39-17-20-7-4-6-19-5-2-3-8-23(19)20/h2-15H,16-17H2,1H3,(H,33,35)/b26-15+.

What are the key properties of 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 637.94 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126238257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).