N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H11BrCl2N2O5S — CID 126385426

About N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126385426) has the molecular formula C21H11BrCl2N2O5S and a molecular weight of 554.21 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126385426
• Molecular Formula: C21H11BrCl2N2O5S
• Molecular Weight: 554.21 g/mol
• Exact Mass: 551.89
• IUPAC Name: N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C21H11BrCl2N2O5S/c22-11-1-3-13(4-2-11)25-17(27)8-26-20(29)16(32-21(26)30)5-10-9-31-19-14(18(10)28)6-12(23)7-15(19)24/h1-7,9H,8H2,(H,25,27)/b16-5-
• InChIKey: BGOYQLICYJMDPS-BNCCVWRVSA-N
• XLogP: 5.54
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.21
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126385426) is N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is BGOYQLICYJMDPS-BNCCVWRVSA-N. The full InChI is InChI=1S/C21H11BrCl2N2O5S/c22-11-1-3-13(4-2-11)25-17(27)8-26-20(29)16(32-21(26)30)5-10-9-31-19-14(18(10)28)6-12(23)7-15(19)24/h1-7,9H,8H2,(H,25,27)/b16-5-.

What are the key properties of N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 554.21 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126385426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).