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

C28H30ClN3O4S — CID 50869134

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

2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 50869134) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 50869134
• Molecular Formula: C28H30ClN3O4S
• Molecular Weight: 540.09 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCCN1c2cc(Cl)c(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C28H30ClN3O4S/c1-6-11-32-23-14-22(29)18(12-21(23)17(2)15-28(32,3)4)13-24-26(34)31(27(35)37-24)16-25(33)30-19-7-9-20(36-5)10-8-19/h7-10,12-15H,6,11,16H2,1-5H3,(H,30,33)/b24-13+
• InChIKey: MZOSWLFHXPGAER-ZMOGYAJESA-N
• XLogP: 6.44
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.09
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 50869134) is 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is CCCN1c2cc(Cl)c(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is MZOSWLFHXPGAER-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-6-11-32-23-14-22(29)18(12-21(23)17(2)15-28(32,3)4)13-24-26(34)31(27(35)37-24)16-25(33)30-19-7-9-20(36-5)10-8-19/h7-10,12-15H,6,11,16H2,1-5H3,(H,30,33)/b24-13+.

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

2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 540.09 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50869134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).