ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C27H30N4O2S — CID 168624467

About ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624467) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624467
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc3c(c2)C(C)=CC(C)(C)N3Cc2ccccc2)n1
• InChI: InChI=1S/C27H30N4O2S/c1-5-33-25(32)14-22-18-34-26(29-22)30-28-16-21-11-12-24-23(13-21)19(2)15-27(3,4)31(24)17-20-9-7-6-8-10-20/h6-13,15-16,18H,5,14,17H2,1-4H3,(H,29,30)
• InChIKey: CMQIYLBBUBTQIC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624467) is ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc3c(c2)C(C)=CC(C)(C)N3Cc2ccccc2)n1.

What is the InChIKey of ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is CMQIYLBBUBTQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-5-33-25(32)14-22-18-34-26(29-22)30-28-16-21-11-12-24-23(13-21)19(2)15-27(3,4)31(24)17-20-9-7-6-8-10-20/h6-13,15-16,18H,5,14,17H2,1-4H3,(H,29,30).

What are the key properties of ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 474.63 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[(1-benzyl-2,2,4-trimethylquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).