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

C22H14Cl2N2O6S — CID 126381038

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

2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126381038) has the molecular formula C22H14Cl2N2O6S and a molecular weight of 505.34 g/mol. Its IUPAC name is 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126381038
• Molecular Formula: C22H14Cl2N2O6S
• Molecular Weight: 505.34 g/mol
• Exact Mass: 503.99
• IUPAC Name: 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O
• InChI: InChI=1S/C22H14Cl2N2O6S/c1-31-16-5-3-2-4-15(16)25-18(27)9-26-21(29)17(33-22(26)30)6-11-10-32-20-13(19(11)28)7-12(23)8-14(20)24/h2-8,10H,9H2,1H3,(H,25,27)/b17-6-
• InChIKey: YFMYGGOCSAOVHU-FMQZQXMHSA-N
• XLogP: 4.78
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.34
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 126381038) is 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O.

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

The InChIKey is YFMYGGOCSAOVHU-FMQZQXMHSA-N. The full InChI is InChI=1S/C22H14Cl2N2O6S/c1-31-16-5-3-2-4-15(16)25-18(27)9-26-21(29)17(33-22(26)30)6-11-10-32-20-13(19(11)28)7-12(23)8-14(20)24/h2-8,10H,9H2,1H3,(H,25,27)/b17-6-.

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

2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 505.34 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126381038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).