2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

C26H26Cl2N4O6S — CID 167633792

About 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (PubChem CID 167633792) has the molecular formula C26H26Cl2N4O6S and a molecular weight of 593.49 g/mol. Its IUPAC name is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• PubChem CID: 167633792
• Molecular Formula: C26H26Cl2N4O6S
• Molecular Weight: 593.49 g/mol
• Exact Mass: 592.10
• IUPAC Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• SMILES: O=C(O)c1ccc2nc(CN3CC(Oc4cnc(COc5ccc(Cl)cc5Cl)o4)C3)n(C[C@@H]3CCO3)c2c1.S
• InChI: InChI=1S/C26H24Cl2N4O6.H2S/c27-16-2-4-22(19(28)8-16)36-14-24-29-9-25(38-24)37-18-10-31(11-18)13-23-30-20-3-1-15(26(33)34)7-21(20)32(23)12-17-5-6-35-17;/h1-4,7-9,17-18H,5-6,10-14H2,(H,33,34);1H2/t17-;/m0./s1
• InChIKey: OEJBIKBPIMVLNP-LMOVPXPDSA-N
• XLogP: 4.77
• TPSA: 112.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The IUPAC name of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (CID 167633792) is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

What is the SMILES notation for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The canonical SMILES for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is O=C(O)c1ccc2nc(CN3CC(Oc4cnc(COc5ccc(Cl)cc5Cl)o4)C3)n(C[C@@H]3CCO3)c2c1.S.

What is the InChIKey of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The InChIKey is OEJBIKBPIMVLNP-LMOVPXPDSA-N. The full InChI is InChI=1S/C26H24Cl2N4O6.H2S/c27-16-2-4-22(19(28)8-16)36-14-24-29-9-25(38-24)37-18-10-31(11-18)13-23-30-20-3-1-15(26(33)34)7-21(20)32(23)12-17-5-6-35-17;/h1-4,7-9,17-18H,5-6,10-14H2,(H,33,34);1H2/t17-;/m0./s1.

What are the key properties of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane has a molecular weight of 593.49 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is sourced from PubChem (CID 167633792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).