2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole

C26H26BrClN4O4S2 — CID 174038526

About 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole

2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole (PubChem CID 174038526) has the molecular formula C26H26BrClN4O4S2 and a molecular weight of 638.01 g/mol. Its IUPAC name is 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole
• PubChem CID: 174038526
• Molecular Formula: C26H26BrClN4O4S2
• Molecular Weight: 638.01 g/mol
• Exact Mass: 636.03
• IUPAC Name: 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole
• SMILES: CO[C@@H](Cn1cc(-c2nccs2)nn1)C(OC1COC(c2ccccc2)O[C@@H]1C)Sc1cc(Br)ccc1Cl
• InChI: InChI=1S/C26H26BrClN4O4S2/c1-16-22(15-34-25(35-16)17-6-4-3-5-7-17)36-26(38-23-12-18(27)8-9-19(23)28)21(33-2)14-32-13-20(30-31-32)24-29-10-11-37-24/h3-13,16,21-22,25-26H,14-15H2,1-2H3/t16-,21+,22?,25?,26?/m1/s1
• InChIKey: RJMXIVXAUZEALE-QQQWVJRYSA-N
• XLogP: 6.47
• TPSA: 80.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.01
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole?

The IUPAC name of 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole (CID 174038526) is 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole.

What is the SMILES notation for 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole?

The canonical SMILES for 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole is CO[C@@H](Cn1cc(-c2nccs2)nn1)C(OC1COC(c2ccccc2)O[C@@H]1C)Sc1cc(Br)ccc1Cl.

What is the InChIKey of 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole?

The InChIKey is RJMXIVXAUZEALE-QQQWVJRYSA-N. The full InChI is InChI=1S/C26H26BrClN4O4S2/c1-16-22(15-34-25(35-16)17-6-4-3-5-7-17)36-26(38-23-12-18(27)8-9-19(23)28)21(33-2)14-32-13-20(30-31-32)24-29-10-11-37-24/h3-13,16,21-22,25-26H,14-15H2,1-2H3/t16-,21+,22?,25?,26?/m1/s1.

What are the key properties of 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole?

2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole has a molecular weight of 638.01 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole is sourced from PubChem (CID 174038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).