ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

C26H32N8O2S2 — CID 155592282

About ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592282) has the molecular formula C26H32N8O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592282
• Molecular Formula: C26H32N8O2S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.21
• IUPAC Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(Nc2nnc(Nc3nc4ccccc4s3)c(C)c2CCCN2CCN(C)CC2)n1
• InChI: InChI=1S/C26H32N8O2S2/c1-4-36-24(35)20-16-37-25(28-20)30-23-18(8-7-11-34-14-12-33(3)13-15-34)17(2)22(31-32-23)29-26-27-19-9-5-6-10-21(19)38-26/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H,27,29,31)(H,28,30,32)
• InChIKey: ZTJGMFBNQZKFJR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592282) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nnc(Nc3nc4ccccc4s3)c(C)c2CCCN2CCN(C)CC2)n1.

What is the InChIKey of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is ZTJGMFBNQZKFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2S2/c1-4-36-24(35)20-16-37-25(28-20)30-23-18(8-7-11-34-14-12-33(3)13-15-34)17(2)22(31-32-23)29-26-27-19-9-5-6-10-21(19)38-26/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H,27,29,31)(H,28,30,32).

What are the key properties of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 552.73 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).