5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C35H35N3O4S — CID 18461295

IUPAC5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2[nH]1
InChIInChI=1S/C35H35N3O4S/c1-20(41-26-6-2-21(3-7-26)15-31-33(39)38-34(40)43-31)32-36-29-11-10-28(16-30(29)37-32)42-27-8-4-25(5-9-27)35-17-22-12-23(18-35)14-24(13-22)19-35/h2-11,16,20,22-24,31H,12-15,17-19H2,1H3,(H,36,37)(H,38,39,40)
InChIKeyYAVRGLPALSZNFP-UHFFFAOYSA-N
MW593.75 g/mol
LogP7.86
Rot. Bonds8

About 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18461295) has the molecular formula C35H35N3O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID18461295
Molecular FormulaC35H35N3O4S
Molecular Weight593.75 g/mol
Exact Mass593.23
IUPAC Name5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2[nH]1
InChIInChI=1S/C35H35N3O4S/c1-20(41-26-6-2-21(3-7-26)15-31-33(39)38-34(40)43-31)32-36-29-11-10-28(16-30(29)37-32)42-27-8-4-25(5-9-27)35-17-22-12-23(18-35)14-24(13-22)19-35/h2-11,16,20,22-24,31H,12-15,17-19H2,1H3,(H,36,37)(H,38,39,40)
InChIKeyYAVRGLPALSZNFP-UHFFFAOYSA-N
XLogP7.86
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18461295) is 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2[nH]1.
What is the InChIKey of 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YAVRGLPALSZNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4S/c1-20(41-26-6-2-21(3-7-26)15-31-33(39)38-34(40)43-31)32-36-29-11-10-28(16-30(29)37-32)42-27-8-4-25(5-9-27)35-17-22-12-23(18-35)14-24(13-22)19-35/h2-11,16,20,22-24,31H,12-15,17-19H2,1H3,(H,36,37)(H,38,39,40).
What are the key properties of 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 593.75 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[6-[4-(1-adamantyl)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18461295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).