methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C26H21N3O4S2 — CID 3664959

About methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3664959) has the molecular formula C26H21N3O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3664959
• Molecular Formula: C26H21N3O4S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.10
• IUPAC Name: methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(-c3cccs3)nc3ccccc13)n2CC(=O)OC
• InChI: InChI=1S/C26H21N3O4S2/c1-3-33-16-10-11-21-23(13-16)35-26(29(21)15-24(30)32-2)28-25(31)18-14-20(22-9-6-12-34-22)27-19-8-5-4-7-17(18)19/h4-14H,3,15H2,1-2H3/b28-26-
• InChIKey: CAMDCBPIFXQNOZ-SGEDCAFJSA-N
• XLogP: 5.29
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3664959) is methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(-c3cccs3)nc3ccccc13)n2CC(=O)OC.

What is the InChIKey of methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is CAMDCBPIFXQNOZ-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H21N3O4S2/c1-3-33-16-10-11-21-23(13-16)35-26(29(21)15-24(30)32-2)28-25(31)18-14-20(22-9-6-12-34-22)27-19-8-5-4-7-17(18)19/h4-14H,3,15H2,1-2H3/b28-26-.

What are the key properties of methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 503.61 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3664959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).