ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H21N3O3S — CID 52549360

About ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 52549360) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 52549360
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)c2cccc3ncccc23)nc1C
• InChI: InChI=1S/C24H21N3O3S/c1-3-30-23(29)21-16(2)26-24(31-21)27(15-17-9-5-4-6-10-17)22(28)19-11-7-13-20-18(19)12-8-14-25-20/h4-14H,3,15H2,1-2H3
• InChIKey: MHCNIJIFQRULGL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 52549360) is ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)c2cccc3ncccc23)nc1C.

What is the InChIKey of ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is MHCNIJIFQRULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-3-30-23(29)21-16(2)26-24(31-21)27(15-17-9-5-4-6-10-17)22(28)19-11-7-13-20-18(19)12-8-14-25-20/h4-14H,3,15H2,1-2H3.

What are the key properties of ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 431.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 52549360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).