2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

C27H26N2O4S — CID 126185421

About 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 126185421) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126185421
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C27H26N2O4S/c1-4-18-9-12-20(13-10-18)28-25(30)16-29-26(31)24(34-27(29)32)15-22-21-8-6-5-7-19(21)11-14-23(22)33-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,28,30)/b24-15-
• InChIKey: KLLPJVAISJAJOM-IWIPYMOSSA-N
• XLogP: 5.86
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 126185421) is 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(OC(C)C)ccc4ccccc34)C2=O)cc1.

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

The InChIKey is KLLPJVAISJAJOM-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-4-18-9-12-20(13-10-18)28-25(30)16-29-26(31)24(34-27(29)32)15-22-21-8-6-5-7-19(21)11-14-23(22)33-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,28,30)/b24-15-.

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

2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 474.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126185421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).