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

C31H33N3O3S — CID 50868346

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

(5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50868346) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50868346
• Molecular Formula: C31H33N3O3S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.22
• IUPAC Name: (5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCN1c2ccc(/C=C3/S/C(=N\c4ccc(OC)cc4)N(Cc4ccco4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C31H33N3O3S/c1-6-15-34-27-14-9-22(17-26(27)21(2)19-31(34,3)4)18-28-29(35)33(20-25-8-7-16-37-25)30(38-28)32-23-10-12-24(36-5)13-11-23/h7-14,16-19H,6,15,20H2,1-5H3/b28-18+,32-30-
• InChIKey: SXDWSNGGZQPXQT-VVCQNSFQSA-N
• XLogP: 7.50
• TPSA: 58.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50868346) is (5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CCCN1c2ccc(/C=C3/S/C(=N\c4ccc(OC)cc4)N(Cc4ccco4)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is SXDWSNGGZQPXQT-VVCQNSFQSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-6-15-34-27-14-9-22(17-26(27)21(2)19-31(34,3)4)18-28-29(35)33(20-25-8-7-16-37-25)30(38-28)32-23-10-12-24(36-5)13-11-23/h7-14,16-19H,6,15,20H2,1-5H3/b28-18+,32-30-.

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

(5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 527.69 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50868346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).