2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

C18H11BrCl2N2O4S — CID 126238322

About 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126238322) has the molecular formula C18H11BrCl2N2O4S and a molecular weight of 502.17 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126238322
• Molecular Formula: C18H11BrCl2N2O4S
• Molecular Weight: 502.17 g/mol
• Exact Mass: 499.90
• IUPAC Name: 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H11BrCl2N2O4S/c19-11-7-10(20)5-9(16(11)25)6-14-17(26)23(18(27)28-14)8-15(24)22-13-4-2-1-3-12(13)21/h1-7,25H,8H2,(H,22,24)/b14-6+
• InChIKey: HAYDDYKJXATCFR-MKMNVTDBSA-N
• XLogP: 5.14
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.17
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126238322) is 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O)Nc1ccccc1Cl.

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

The InChIKey is HAYDDYKJXATCFR-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H11BrCl2N2O4S/c19-11-7-10(20)5-9(16(11)25)6-14-17(26)23(18(27)28-14)8-15(24)22-13-4-2-1-3-12(13)21/h1-7,25H,8H2,(H,22,24)/b14-6+.

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

2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 502.17 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126238322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).