ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C27H21N3O5S2 — CID 5216504

About ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5216504) has the molecular formula C27H21N3O5S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5216504
• Molecular Formula: C27H21N3O5S2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.09
• IUPAC Name: ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cc(-c3cccs3)nc3ccccc13)n2CC(=O)OC
• InChI: InChI=1S/C27H21N3O5S2/c1-3-35-26(33)16-10-11-21-23(13-16)37-27(30(21)15-24(31)34-2)29-25(32)18-14-20(22-9-6-12-36-22)28-19-8-5-4-7-17(18)19/h4-14H,3,15H2,1-2H3/b29-27-
• InChIKey: VPHNXMYJJZNQSX-OHYPFYFLSA-N
• XLogP: 5.07
• TPSA: 99.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 5216504) is ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cc(-c3cccs3)nc3ccccc13)n2CC(=O)OC.

What is the InChIKey of ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is VPHNXMYJJZNQSX-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H21N3O5S2/c1-3-35-26(33)16-10-11-21-23(13-16)37-27(30(21)15-24(31)34-2)29-25(32)18-14-20(22-9-6-12-36-22)28-19-8-5-4-7-17(18)19/h4-14H,3,15H2,1-2H3/b29-27-.

What are the key properties of ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5216504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).