5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C33H26ClF6N3O5S2 — CID 126505084

About 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 126505084) has the molecular formula C33H26ClF6N3O5S2 and a molecular weight of 758.16 g/mol. Its IUPAC name is 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 126505084
• Molecular Formula: C33H26ClF6N3O5S2
• Molecular Weight: 758.16 g/mol
• Exact Mass: 757.09
• IUPAC Name: 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C2CCCc3nc(SCc4c(F)cc(CC5SC(=O)NC5=O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H25ClF3N3O3S2.C2HF3O2/c1-41-26-14-17(5-10-22(26)32)20-3-2-4-25-28(20)38(19-8-6-18(33)7-9-19)30(36-25)42-15-21-23(34)11-16(12-24(21)35)13-27-29(39)37-31(40)43-27;3-2(4,5)1(6)7/h5-12,14,20,27H,2-4,13,15H2,1H3,(H,37,39,40);(H,6,7)
• InChIKey: GJWNTWZCOXCINS-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.16
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 126505084) is 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid is COc1cc(C2CCCc3nc(SCc4c(F)cc(CC5SC(=O)NC5=O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is GJWNTWZCOXCINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N3O3S2.C2HF3O2/c1-41-26-14-17(5-10-22(26)32)20-3-2-4-25-28(20)38(19-8-6-18(33)7-9-19)30(36-25)42-15-21-23(34)11-16(12-24(21)35)13-27-29(39)37-31(40)43-27;3-2(4,5)1(6)7/h5-12,14,20,27H,2-4,13,15H2,1H3,(H,37,39,40);(H,6,7).

What are the key properties of 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 758.16 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126505084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).