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

C33H28ClN3O5S — CID 4838128

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

ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4838128) has the molecular formula C33H28ClN3O5S and a molecular weight of 614.12 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4838128
• Molecular Formula: C33H28ClN3O5S
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.14
• IUPAC Name: ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)nc1C
• InChI: InChI=1S/C33H28ClN3O5S/c1-4-41-32(40)30-21(3)35-33(43-30)37(18-22-11-6-5-7-12-22)27(38)19-42-31(39)28-20(2)29(23-13-10-14-24(34)17-23)36-26-16-9-8-15-25(26)28/h5-17H,4,18-19H2,1-3H3
• InChIKey: KOGMTJCVHGLKJX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 98.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4838128) is ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)nc1C.

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

The InChIKey is KOGMTJCVHGLKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O5S/c1-4-41-32(40)30-21(3)35-33(43-30)37(18-22-11-6-5-7-12-22)27(38)19-42-31(39)28-20(2)29(23-13-10-14-24(34)17-23)36-26-16-9-8-15-25(26)28/h5-17H,4,18-19H2,1-3H3.

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

ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 614.12 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4838128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).