ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C30H27N3O4S — CID 5152643

About ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5152643) has the molecular formula C30H27N3O4S and a molecular weight of 525.63 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5152643
• Molecular Formula: C30H27N3O4S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.17
• IUPAC Name: ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C30H27N3O4S/c1-3-36-17-16-33-26-15-14-21(29(35)37-4-2)18-27(26)38-30(33)32-28(34)23-19-25(20-10-6-5-7-11-20)31-24-13-9-8-12-22(23)24/h5-15,18-19H,3-4,16-17H2,1-2H3/b32-30-
• InChIKey: PFSDOPLNEBWKPF-GCUVURNUSA-N
• XLogP: 5.87
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 5152643) is ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is PFSDOPLNEBWKPF-GCUVURNUSA-N. The full InChI is InChI=1S/C30H27N3O4S/c1-3-36-17-16-33-26-15-14-21(29(35)37-4-2)18-27(26)38-30(33)32-28(34)23-19-25(20-10-6-5-7-11-20)31-24-13-9-8-12-22(23)24/h5-15,18-19H,3-4,16-17H2,1-2H3/b32-30-.

What are the key properties of ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5152643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).