ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid

C21H21F3N4O4S — CID 67276893

About ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid

ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67276893) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 67276893
• Molecular Formula: C21H21F3N4O4S
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.12
• IUPAC Name: ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1ccc2nc(-c3ccc(N4CCNCC4)nc3)sc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20N4O2S.C2HF3O2/c1-2-25-19(24)13-3-5-15-16(11-13)26-18(22-15)14-4-6-17(21-12-14)23-9-7-20-8-10-23;3-2(4,5)1(6)7/h3-6,11-12,20H,2,7-10H2,1H3;(H,6,7)
• InChIKey: JKMWAEPKCJRDIX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid (CID 67276893) is ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc2nc(-c3ccc(N4CCNCC4)nc3)sc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is JKMWAEPKCJRDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S.C2HF3O2/c1-2-25-19(24)13-3-5-15-16(11-13)26-18(22-15)14-4-6-17(21-12-14)23-9-7-20-8-10-23;3-2(4,5)1(6)7/h3-6,11-12,20H,2,7-10H2,1H3;(H,6,7).

What are the key properties of ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid?

ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 482.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67276893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).