(5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C30H37N3O4S — CID 50869839

About (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50869839) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50869839
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C30H37N3O4S/c1-8-13-33-25-18-26(37-7)21(16-24(25)20(2)19-30(33,3)4)17-27-28(34)32(14-15-35-5)29(38-27)31-22-9-11-23(36-6)12-10-22/h9-12,16-19H,8,13-15H2,1-7H3/b27-17+,31-29-
• InChIKey: KOTVPLGREIIUFR-CACIESLVSA-N
• XLogP: 6.37
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50869839) is (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CCCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is KOTVPLGREIIUFR-CACIESLVSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-8-13-33-25-18-26(37-7)21(16-24(25)20(2)19-30(33,3)4)17-27-28(34)32(14-15-35-5)29(38-27)31-22-9-11-23(36-6)12-10-22/h9-12,16-19H,8,13-15H2,1-7H3/b27-17+,31-29-.

What are the key properties of (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 535.71 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50869839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).