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

C25H21ClN2O4S — CID 126163623

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

N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126163623) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126163623
• Molecular Formula: C25H21ClN2O4S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.09
• IUPAC Name: N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O
• InChI: InChI=1S/C25H21ClN2O4S/c1-2-12-32-21-11-10-16-6-3-4-9-19(16)20(21)14-22-24(30)28(25(31)33-22)15-23(29)27-18-8-5-7-17(26)13-18/h3-11,13-14H,2,12,15H2,1H3,(H,27,29)/b22-14-
• InChIKey: VFTMHOVVHXLVCQ-HMAPJEAMSA-N
• XLogP: 5.96
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126163623) is N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O.

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

The InChIKey is VFTMHOVVHXLVCQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-2-12-32-21-11-10-16-6-3-4-9-19(16)20(21)14-22-24(30)28(25(31)33-22)15-23(29)27-18-8-5-7-17(26)13-18/h3-11,13-14H,2,12,15H2,1H3,(H,27,29)/b22-14-.

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

N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 480.97 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126163623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).