2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H21ClF3N3O4S — CID 162724939

About 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162724939) has the molecular formula C29H21ClF3N3O4S and a molecular weight of 600.02 g/mol. Its IUPAC name is 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162724939
• Molecular Formula: C29H21ClF3N3O4S
• Molecular Weight: 600.02 g/mol
• Exact Mass: 599.09
• IUPAC Name: 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4scnc4OCc4ccc(Cl)cc4F)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H21ClF3N3O4S/c30-18-3-1-16(21(31)10-18)13-40-28-27(41-14-34-28)20-11-22(32)17(7-23(20)33)9-26-35-24-4-2-15(29(37)38)8-25(24)36(26)12-19-5-6-39-19/h1-4,7-8,10-11,14,19H,5-6,9,12-13H2,(H,37,38)/t19-/m0/s1
• InChIKey: HDOLYHZRNWJWPT-IBGZPJMESA-N
• XLogP: 6.89
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.02
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162724939) is 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4scnc4OCc4ccc(Cl)cc4F)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HDOLYHZRNWJWPT-IBGZPJMESA-N. The full InChI is InChI=1S/C29H21ClF3N3O4S/c30-18-3-1-16(21(31)10-18)13-40-28-27(41-14-34-28)20-11-22(32)17(7-23(20)33)9-26-35-24-4-2-15(29(37)38)8-25(24)36(26)12-19-5-6-39-19/h1-4,7-8,10-11,14,19H,5-6,9,12-13H2,(H,37,38)/t19-/m0/s1.

What are the key properties of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 600.02 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-5-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162724939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).