5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole

C28H23F2N5O2S — CID 159113113

About 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole

5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole (PubChem CID 159113113) has the molecular formula C28H23F2N5O2S and a molecular weight of 531.59 g/mol. Its IUPAC name is 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole
• PubChem CID: 159113113
• Molecular Formula: C28H23F2N5O2S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.15
• IUPAC Name: 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole
• SMILES: [C-]#[N+]c1ccc(COc2nc(-c3ccc(Cc4nc5ccc(C)cc5n4CCOC)c(F)c3)ns2)c(F)c1
• InChI: InChI=1S/C28H23F2N5O2S/c1-17-4-9-24-25(12-17)35(10-11-36-3)26(32-24)14-18-5-6-19(13-22(18)29)27-33-28(38-34-27)37-16-20-7-8-21(31-2)15-23(20)30/h4-9,12-13,15H,10-11,14,16H2,1,3H3
• InChIKey: ODVBZDVFQXVUGA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 66.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole?

The IUPAC name of 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole (CID 159113113) is 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole.

What is the SMILES notation for 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole?

The canonical SMILES for 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole is [C-]#[N+]c1ccc(COc2nc(-c3ccc(Cc4nc5ccc(C)cc5n4CCOC)c(F)c3)ns2)c(F)c1.

What is the InChIKey of 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole?

The InChIKey is ODVBZDVFQXVUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2S/c1-17-4-9-24-25(12-17)35(10-11-36-3)26(32-24)14-18-5-6-19(13-22(18)29)27-33-28(38-34-27)37-16-20-7-8-21(31-2)15-23(20)30/h4-9,12-13,15H,10-11,14,16H2,1,3H3.

What are the key properties of 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole?

5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole has a molecular weight of 531.59 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluoro-4-isocyanophenyl)methoxy]-3-[3-fluoro-4-[[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]methyl]phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 159113113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).