N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C27H28ClN3O3S — CID 50868372

About N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 50868372) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 50868372
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCCN1c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H28ClN3O3S/c1-5-11-31-22-10-9-18(12-21(22)17(2)15-27(31,3)4)13-23-25(33)30(26(34)35-23)16-24(32)29-20-8-6-7-19(28)14-20/h6-10,12-15H,5,11,16H2,1-4H3,(H,29,32)/b23-13+
• InChIKey: ZROHANKUTAFTJY-YDZHTSKRSA-N
• XLogP: 6.43
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 50868372) is N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is CCCN1c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ZROHANKUTAFTJY-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-5-11-31-22-10-9-18(12-21(22)17(2)15-27(31,3)4)13-23-25(33)30(26(34)35-23)16-24(32)29-20-8-6-7-19(28)14-20/h6-10,12-15H,5,11,16H2,1-4H3,(H,29,32)/b23-13+.

What are the key properties of N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 510.06 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 50868372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).