ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

C27H27N5O2S — CID 108779076

About ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108779076) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• PubChem CID: 108779076
• Molecular Formula: C27H27N5O2S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.19
• IUPAC Name: ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1Nc1nc2ccc(CC)cc2s1
• InChI: InChI=1S/C27H27N5O2S/c1-6-18-8-9-21-22(13-18)35-27(29-21)31-25-20(26(33)34-7-2)14-28-32(25)23-12-16(4)19-11-15(3)10-17(5)24(19)30-23/h8-14H,6-7H2,1-5H3,(H,29,31)
• InChIKey: JWOMLONTHQUCBN-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108779076) is ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1Nc1nc2ccc(CC)cc2s1.

What is the InChIKey of ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The InChIKey is JWOMLONTHQUCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-6-18-8-9-21-22(13-18)35-27(29-21)31-25-20(26(33)34-7-2)14-28-32(25)23-12-16(4)19-11-15(3)10-17(5)24(19)30-23/h8-14H,6-7H2,1-5H3,(H,29,31).

What are the key properties of ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108779076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).