2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H23F2N5O4S2 — CID 166087677

About 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087677) has the molecular formula C31H23F2N5O4S2 and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087677
• Molecular Formula: C31H23F2N5O4S2
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.12
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(-c6ccns6)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H23F2N5O4S2/c32-21-13-20(23-2-1-3-29(37-23)42-16-30-34-14-27(43-30)26-6-8-35-44-26)22(33)10-18(21)12-28-36-24-5-4-17(31(39)40)11-25(24)38(28)15-19-7-9-41-19/h1-6,8,10-11,13-14,19H,7,9,12,15-16H2,(H,39,40)/t19-/m0/s1
• InChIKey: ABCOQGWLQZFVSH-IBGZPJMESA-N
• XLogP: 6.61
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087677) is 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(-c6ccns6)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ABCOQGWLQZFVSH-IBGZPJMESA-N. The full InChI is InChI=1S/C31H23F2N5O4S2/c32-21-13-20(23-2-1-3-29(37-23)42-16-30-34-14-27(43-30)26-6-8-35-44-26)22(33)10-18(21)12-28-36-24-5-4-17(31(39)40)11-25(24)38(28)15-19-7-9-41-19/h1-6,8,10-11,13-14,19H,7,9,12,15-16H2,(H,39,40)/t19-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 631.69 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).