ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate

C23H26N6O3S2 — CID 155592272

About ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate (PubChem CID 155592272) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 155592272
• Molecular Formula: C23H26N6O3S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.15
• IUPAC Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(Nc2nnc(Nc3nc4ccccc4s3)c(C)c2C)sc1CCCOC
• InChI: InChI=1S/C23H26N6O3S2/c1-5-32-21(30)18-17(11-8-12-31-4)34-23(25-18)27-20-14(3)13(2)19(28-29-20)26-22-24-15-9-6-7-10-16(15)33-22/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,24,26,28)(H,25,27,29)
• InChIKey: LWNFLNFSIBCBKW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate (CID 155592272) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Nc2nnc(Nc3nc4ccccc4s3)c(C)c2C)sc1CCCOC.

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

The InChIKey is LWNFLNFSIBCBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-5-32-21(30)18-17(11-8-12-31-4)34-23(25-18)27-20-14(3)13(2)19(28-29-20)26-22-24-15-9-6-7-10-16(15)33-22/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,24,26,28)(H,25,27,29).

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

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).