ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate

C19H14N6O2S2 — CID 155593743

About ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155593743) has the molecular formula C19H14N6O2S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155593743
• Molecular Formula: C19H14N6O2S2
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.06
• IUPAC Name: ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(-n2ccc3cc(Nc4nc5ccccc5s4)nnc32)n1
• InChI: InChI=1S/C19H14N6O2S2/c1-2-27-17(26)13-10-28-19(21-13)25-8-7-11-9-15(23-24-16(11)25)22-18-20-12-5-3-4-6-14(12)29-18/h3-10H,2H2,1H3,(H,20,22,23)
• InChIKey: PAQXNKHKVWBQOP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate (CID 155593743) is ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2ccc3cc(Nc4nc5ccccc5s4)nnc32)n1.

What is the InChIKey of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is PAQXNKHKVWBQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S2/c1-2-27-17(26)13-10-28-19(21-13)25-8-7-11-9-15(23-24-16(11)25)22-18-20-12-5-3-4-6-14(12)29-18/h3-10H,2H2,1H3,(H,20,22,23).

What are the key properties of ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).