5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H26N4O4S — CID 86587775

IUPAC5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(OCCc3ccc(N)cc3)cc21
InChIInChI=1S/C27H26N4O4S/c1-31-23-15-21(34-13-12-17-2-6-19(28)7-3-17)10-11-22(23)29-25(31)16-35-20-8-4-18(5-9-20)14-24-26(32)30-27(33)36-24/h2-11,15,24H,12-14,16,28H2,1H3,(H,30,32,33)
InChIKeyABSCGSZUTLBCSL-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.25
Rot. Bonds9

About 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86587775) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86587775
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(OCCc3ccc(N)cc3)cc21
InChIInChI=1S/C27H26N4O4S/c1-31-23-15-21(34-13-12-17-2-6-19(28)7-3-17)10-11-22(23)29-25(31)16-35-20-8-4-18(5-9-20)14-24-26(32)30-27(33)36-24/h2-11,15,24H,12-14,16,28H2,1H3,(H,30,32,33)
InChIKeyABSCGSZUTLBCSL-UHFFFAOYSA-N
XLogP4.25
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 86587775) is 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(OCCc3ccc(N)cc3)cc21.
What is the InChIKey of 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ABSCGSZUTLBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-31-23-15-21(34-13-12-17-2-6-19(28)7-3-17)10-11-22(23)29-25(31)16-35-20-8-4-18(5-9-20)14-24-26(32)30-27(33)36-24/h2-11,15,24H,12-14,16,28H2,1H3,(H,30,32,33).
What are the key properties of 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 502.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86587775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).