(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C35H35ClN4O2S — CID 50860983

About (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 50860983) has the molecular formula C35H35ClN4O2S and a molecular weight of 611.21 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 50860983
• Molecular Formula: C35H35ClN4O2S
• Molecular Weight: 611.21 g/mol
• Exact Mass: 610.22
• IUPAC Name: (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C35H35ClN4O2S/c1-6-40-31-19-29(36)24(17-28(31)22(2)20-35(40,3)4)18-32-33(41)39(16-15-23-21-37-30-10-8-7-9-27(23)30)34(43-32)38-25-11-13-26(42-5)14-12-25/h7-14,17-21,37H,6,15-16H2,1-5H3/b32-18+,38-34-
• InChIKey: WBAPVYGRRZWFSB-BQQVRUFISA-N
• XLogP: 8.70
• TPSA: 60.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.21
LogP ≤ 5	8.70
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 50860983) is (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is WBAPVYGRRZWFSB-BQQVRUFISA-N. The full InChI is InChI=1S/C35H35ClN4O2S/c1-6-40-31-19-29(36)24(17-28(31)22(2)20-35(40,3)4)18-32-33(41)39(16-15-23-21-37-30-10-8-7-9-27(23)30)34(43-32)38-25-11-13-26(42-5)14-12-25/h7-14,17-21,37H,6,15-16H2,1-5H3/b32-18+,38-34-.

What are the key properties of (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 611.21 g/mol, XLogP of 8.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50860983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).