methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C28H21N3O5S — CID 4070637

About methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4070637) has the molecular formula C28H21N3O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4070637
• Molecular Formula: C28H21N3O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.12
• IUPAC Name: methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C28H21N3O5S/c1-35-25(32)16-31-23-13-12-18(27(34)36-2)14-24(23)37-28(31)30-26(33)20-15-22(17-8-4-3-5-9-17)29-21-11-7-6-10-19(20)21/h3-15H,16H2,1-2H3/b30-28-
• InChIKey: OFASFILFTFRSHV-HYOGKJQXSA-N
• XLogP: 4.62
• TPSA: 99.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 4070637) is methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C(=O)OC)ccc21.

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

The InChIKey is OFASFILFTFRSHV-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H21N3O5S/c1-35-25(32)16-31-23-13-12-18(27(34)36-2)14-24(23)37-28(31)30-26(33)20-15-22(17-8-4-3-5-9-17)29-21-11-7-6-10-19(20)21/h3-15H,16H2,1-2H3/b30-28-.

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

methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4070637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).