2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid

C26H34N8O3S2 — CID 155592375

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592375) has the molecular formula C26H34N8O3S2 and a molecular weight of 570.75 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592375
• Molecular Formula: C26H34N8O3S2
• Molecular Weight: 570.75 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(N(CCCC(O)CN(C)CCN(C)C)c2nc(C(=O)O)cs2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C26H34N8O3S2/c1-17-14-22(30-31-23(17)29-25-27-19-9-5-6-10-21(19)39-25)34(26-28-20(16-38-26)24(36)37)11-7-8-18(35)15-33(4)13-12-32(2)3/h5-6,9-10,14,16,18,35H,7-8,11-13,15H2,1-4H3,(H,36,37)(H,27,29,31)
• InChIKey: YCSQGUHKXCECRH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid (CID 155592375) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(CCCC(O)CN(C)CCN(C)C)c2nc(C(=O)O)cs2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is YCSQGUHKXCECRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3S2/c1-17-14-22(30-31-23(17)29-25-27-19-9-5-6-10-21(19)39-25)34(26-28-20(16-38-26)24(36)37)11-7-8-18(35)15-33(4)13-12-32(2)3/h5-6,9-10,14,16,18,35H,7-8,11-13,15H2,1-4H3,(H,36,37)(H,27,29,31).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid?

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 570.75 g/mol, XLogP of 4.07, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).