N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H16Cl2N2O5S2 — CID 126280693

About N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126280693) has the molecular formula C23H16Cl2N2O5S2 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126280693
• Molecular Formula: C23H16Cl2N2O5S2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 533.99
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1Cl
• InChI: InChI=1S/C23H16Cl2N2O5S2/c1-31-18-8-4-14(10-17(18)25)26-20(28)12-27-22(29)19(34-23(27)30)11-15-5-9-21(32-15)33-16-6-2-13(24)3-7-16/h2-11H,12H2,1H3,(H,26,28)/b19-11-
• InChIKey: PDBVQJFPWIGMRX-ODLFYWEKSA-N
• XLogP: 6.42
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	6.42
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 N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126280693) is N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1Cl.

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

The InChIKey is PDBVQJFPWIGMRX-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H16Cl2N2O5S2/c1-31-18-8-4-14(10-17(18)25)26-20(28)12-27-22(29)19(34-23(27)30)11-15-5-9-21(32-15)33-16-6-2-13(24)3-7-16/h2-11H,12H2,1H3,(H,26,28)/b19-11-.

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

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 535.43 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126280693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).