(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione

C55H56N8O8S2 — CID 144678994

About (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione

(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione (PubChem CID 144678994) has the molecular formula C55H56N8O8S2 and a molecular weight of 1021.23 g/mol. Its IUPAC name is (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione
• PubChem CID: 144678994
• Molecular Formula: C55H56N8O8S2
• Molecular Weight: 1021.23 g/mol
• Exact Mass: 1020.37
• IUPAC Name: (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione
• SMILES: CCc1ccc(OCc2nc3ccc(Oc4cc(C)c(N)c(C)c4)cc3n2C)cc1.Cc1cc(Oc2ccc3nc(COc4ccc(C[C@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N.O=C1CSC(=O)N1
• InChI: InChI=1S/C27H26N4O4S.C25H27N3O2.C3H3NO2S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23;1-5-18-6-8-19(9-7-18)29-15-24-27-22-11-10-20(14-23(22)28(24)4)30-21-12-16(2)25(26)17(3)13-21;5-2-1-7-3(6)4-2/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33);6-14H,5,15,26H2,1-4H3;1H2,(H,4,5,6)/t23-;;/m1../s1
• InChIKey: JJPLZEWDOQRVBK-MQWQBNKOSA-N
• XLogP: 10.71
• TPSA: 216.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.23
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione?

The IUPAC name of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione (CID 144678994) is (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione is CCc1ccc(OCc2nc3ccc(Oc4cc(C)c(N)c(C)c4)cc3n2C)cc1.Cc1cc(Oc2ccc3nc(COc4ccc(C[C@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N.O=C1CSC(=O)N1.

What is the InChIKey of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione?

The InChIKey is JJPLZEWDOQRVBK-MQWQBNKOSA-N. The full InChI is InChI=1S/C27H26N4O4S.C25H27N3O2.C3H3NO2S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23;1-5-18-6-8-19(9-7-18)29-15-24-27-22-11-10-20(14-23(22)28(24)4)30-21-12-16(2)25(26)17(3)13-21;5-2-1-7-3(6)4-2/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33);6-14H,5,15,26H2,1-4H3;1H2,(H,4,5,6)/t23-;;/m1../s1.

What are the key properties of (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione?

(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione has a molecular weight of 1021.23 g/mol, XLogP of 10.71, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;4-[2-[(4-ethylphenoxy)methyl]-3-methylbenzimidazol-5-yl]oxy-2,6-dimethylaniline;1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144678994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).