2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate

C24H29N7O3S2 — CID 175967551

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 175967551) has the molecular formula C24H29N7O3S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 175967551
• Molecular Formula: C24H29N7O3S2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: Cc1cc(N(CCCC(O)C[N+](C)(C)C)c2nc(C(=O)[O-])cs2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C24H29N7O3S2/c1-15-12-20(28-29-21(15)27-23-25-17-9-5-6-10-19(17)36-23)30(24-26-18(14-35-24)22(33)34)11-7-8-16(32)13-31(2,3)4/h5-6,9-10,12,14,16,32H,7-8,11,13H2,1-4H3,(H-,25,27,29,33,34)
• InChIKey: OUDIHTUPNJRPFS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 127.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate (CID 175967551) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate is Cc1cc(N(CCCC(O)C[N+](C)(C)C)c2nc(C(=O)[O-])cs2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is OUDIHTUPNJRPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S2/c1-15-12-20(28-29-21(15)27-23-25-17-9-5-6-10-19(17)36-23)30(24-26-18(14-35-24)22(33)34)11-7-8-16(32)13-31(2,3)4/h5-6,9-10,12,14,16,32H,7-8,11,13H2,1-4H3,(H-,25,27,29,33,34).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate?

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 527.68 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175967551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).