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

C22H13Cl3N2O5S — CID 126383730

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

N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126383730) has the molecular formula C22H13Cl3N2O5S and a molecular weight of 523.78 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126383730
• Molecular Formula: C22H13Cl3N2O5S
• Molecular Weight: 523.78 g/mol
• Exact Mass: 521.96
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)cc1Cl
• InChI: InChI=1S/C22H13Cl3N2O5S/c1-10-2-3-13(7-15(10)24)26-18(28)8-27-21(30)17(33-22(27)31)4-11-9-32-20-14(19(11)29)5-12(23)6-16(20)25/h2-7,9H,8H2,1H3,(H,26,28)/b17-4-
• InChIKey: UVPQWGNUWIMFLI-INGKJJEOSA-N
• XLogP: 5.74
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.78
LogP ≤ 5	5.74
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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126383730) is N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)cc1Cl.

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

The InChIKey is UVPQWGNUWIMFLI-INGKJJEOSA-N. The full InChI is InChI=1S/C22H13Cl3N2O5S/c1-10-2-3-13(7-15(10)24)26-18(28)8-27-21(30)17(33-22(27)31)4-11-9-32-20-14(19(11)29)5-12(23)6-16(20)25/h2-7,9H,8H2,1H3,(H,26,28)/b17-4-.

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

N-(3-chloro-4-methylphenyl)-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 523.78 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-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 126383730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).