N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H27Cl2N3O3S — CID 50869126

About N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 50869126) has the molecular formula C27H27Cl2N3O3S and a molecular weight of 544.50 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 50869126
• Molecular Formula: C27H27Cl2N3O3S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.12
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCCN1c2cc(Cl)c(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H27Cl2N3O3S/c1-5-9-32-22-13-21(29)17(10-20(22)16(2)14-27(32,3)4)11-23-25(34)31(26(35)36-23)15-24(33)30-19-8-6-7-18(28)12-19/h6-8,10-14H,5,9,15H2,1-4H3,(H,30,33)/b23-11+
• InChIKey: STCHXHXHBLIJCR-FOKLQQMPSA-N
• XLogP: 7.08
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	7.08
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)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 50869126) is N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCN1c2cc(Cl)c(/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)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is STCHXHXHBLIJCR-FOKLQQMPSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3S/c1-5-9-32-22-13-21(29)17(10-20(22)16(2)14-27(32,3)4)11-23-25(34)31(26(35)36-23)15-24(33)30-19-8-6-7-18(28)12-19/h6-8,10-14H,5,9,15H2,1-4H3,(H,30,33)/b23-11+.

What are the key properties of N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chlorophenyl)-2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 544.50 g/mol, XLogP of 7.08, 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)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 50869126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).