methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C129H115ClF4N14O18S2 — CID 162097783

About methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 162097783) has the molecular formula C129H115ClF4N14O18S2 and a molecular weight of 2325.00 g/mol. Its IUPAC name is methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 162097783
• Molecular Formula: C129H115ClF4N14O18S2
• Molecular Weight: 2325.00 g/mol
• Exact Mass: 2322.76
• IUPAC Name: methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4OC)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4OC)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4cccc5scnc45)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccccc4SC)n3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C33H29FN4O5.C32H29ClFN3O5.C32H27FN4O4S.C32H30FN3O4S/c1-40-14-13-38-29-17-24(33(39)42-3)11-12-28(29)36-31(38)18-22-9-10-23(16-26(22)34)27-5-4-6-32(37-27)43-20-25-8-7-21(19-35)15-30(25)41-2;1-39-14-13-37-28-16-22(32(38)41-3)10-12-27(28)35-30(37)17-20-7-8-21(15-25(20)34)26-5-4-6-31(36-26)42-19-23-9-11-24(33)18-29(23)40-2;1-39-14-13-37-27-16-22(32(38)40-2)11-12-26(27)35-29(37)17-20-9-10-21(15-24(20)33)25-6-4-8-30(36-25)41-18-23-5-3-7-28-31(23)34-19-42-28;1-38-16-15-36-28-18-23(32(37)39-2)13-14-27(28)34-30(36)19-21-11-12-22(17-25(21)33)26-8-6-10-31(35-26)40-20-24-7-4-5-9-29(24)41-3/h4-12,15-17H,13-14,18,20H2,1-3H3;4-12,15-16,18H,13-14,17,19H2,1-3H3;3-12,15-16,19H,13-14,17-18H2,1-2H3;4-14,17-18H,15-16,19-20H2,1-3H3
• InChIKey: ZEMFJLOBTQMLAR-UHFFFAOYSA-N
• XLogP: 25.23
• TPSA: 357.02 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2325.00
LogP ≤ 5	25.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 162097783) is methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4OC)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4OC)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4cccc5scnc45)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccccc4SC)n3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is ZEMFJLOBTQMLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O5.C32H29ClFN3O5.C32H27FN4O4S.C32H30FN3O4S/c1-40-14-13-38-29-17-24(33(39)42-3)11-12-28(29)36-31(38)18-22-9-10-23(16-26(22)34)27-5-4-6-32(37-27)43-20-25-8-7-21(19-35)15-30(25)41-2;1-39-14-13-37-28-16-22(32(38)41-3)10-12-27(28)35-30(37)17-20-7-8-21(15-25(20)34)26-5-4-6-31(36-26)42-19-23-9-11-24(33)18-29(23)40-2;1-39-14-13-37-27-16-22(32(38)40-2)11-12-26(27)35-29(37)17-20-9-10-21(15-24(20)33)25-6-4-8-30(36-25)41-18-23-5-3-7-28-31(23)34-19-42-28;1-38-16-15-36-28-18-23(32(37)39-2)13-14-27(28)34-30(36)19-21-11-12-22(17-25(21)33)26-8-6-10-31(35-26)40-20-24-7-4-5-9-29(24)41-3/h4-12,15-17H,13-14,18,20H2,1-3H3;4-12,15-16,18H,13-14,17,19H2,1-3H3;3-12,15-16,19H,13-14,17-18H2,1-2H3;4-14,17-18H,15-16,19-20H2,1-3H3.

What are the key properties of methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 2325.00 g/mol, XLogP of 25.23, 43 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-(1,3-benzothiazol-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methylsulfanylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 162097783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).