2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid

C22H22N6O2S2 — CID 175724819

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid (PubChem CID 175724819) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175724819
• Molecular Formula: C22H22N6O2S2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid
• SMILES: CCCc1sc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)nc1C(=O)O
• InChI: InChI=1S/C22H22N6O2S2/c1-3-7-16-17(20(29)30)24-22(32-16)28-11-6-8-13-12(2)18(26-27-19(13)28)25-21-23-14-9-4-5-10-15(14)31-21/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,29,30)(H,23,25,26)
• InChIKey: JNTOBKUBPPUTEO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid (CID 175724819) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid is CCCc1sc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)nc1C(=O)O.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is JNTOBKUBPPUTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-3-7-16-17(20(29)30)24-22(32-16)28-11-6-8-13-12(2)18(26-27-19(13)28)25-21-23-14-9-4-5-10-15(14)31-21/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,29,30)(H,23,25,26).

What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid?

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 466.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175724819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).