5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid

C25H29BrN6O3S2Si — CID 175572870

About 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid

5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175572870) has the molecular formula C25H29BrN6O3S2Si and a molecular weight of 633.67 g/mol. Its IUPAC name is 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175572870
• Molecular Formula: C25H29BrN6O3S2Si
• Molecular Weight: 633.67 g/mol
• Exact Mass: 632.07
• IUPAC Name: 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
• SMILES: CN(c1cc(C2CC2)c(/N=c2\sc3ccccc3n2COCC[Si](C)(C)C)nn1)c1nc(C(=O)O)c(Br)s1
• InChI: InChI=1S/C25H29BrN6O3S2Si/c1-31(24-27-20(23(33)34)21(26)37-24)19-13-16(15-9-10-15)22(30-29-19)28-25-32(14-35-11-12-38(2,3)4)17-7-5-6-8-18(17)36-25/h5-8,13,15H,9-12,14H2,1-4H3,(H,33,34)/b28-25-
• InChIKey: MAYKZDXARKFLSX-FVDSYPCUSA-N
• XLogP: 6.60
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (CID 175572870) is 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid is CN(c1cc(C2CC2)c(/N=c2\sc3ccccc3n2COCC[Si](C)(C)C)nn1)c1nc(C(=O)O)c(Br)s1.

What is the InChIKey of 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is MAYKZDXARKFLSX-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H29BrN6O3S2Si/c1-31(24-27-20(23(33)34)21(26)37-24)19-13-16(15-9-10-15)22(30-29-19)28-25-32(14-35-11-12-38(2,3)4)17-7-5-6-8-18(17)36-25/h5-8,13,15H,9-12,14H2,1-4H3,(H,33,34)/b28-25-.

What are the key properties of 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?

5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 633.67 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[5-cyclopropyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175572870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).