5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole

C21H23N3OS — CID 122190783

IUPAC5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole
SMILESCCc1nc2ccccc2n1CCCCOc1ccc2sc(C)nc2c1
InChIInChI=1S/C21H23N3OS/c1-3-21-23-17-8-4-5-9-19(17)24(21)12-6-7-13-25-16-10-11-20-18(14-16)22-15(2)26-20/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3
InChIKeyWHEONRODBKDGMU-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.38
Rot. Bonds7

About 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole

5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole (PubChem CID 122190783) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole
PubChem CID122190783
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole
SMILESCCc1nc2ccccc2n1CCCCOc1ccc2sc(C)nc2c1
InChIInChI=1S/C21H23N3OS/c1-3-21-23-17-8-4-5-9-19(17)24(21)12-6-7-13-25-16-10-11-20-18(14-16)22-15(2)26-20/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3
InChIKeyWHEONRODBKDGMU-UHFFFAOYSA-N
XLogP5.38
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole (CID 122190783) is 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole is CCc1nc2ccccc2n1CCCCOc1ccc2sc(C)nc2c1.
What is the InChIKey of 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole?
The InChIKey is WHEONRODBKDGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-3-21-23-17-8-4-5-9-19(17)24(21)12-6-7-13-25-16-10-11-20-18(14-16)22-15(2)26-20/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3.
What are the key properties of 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole?
5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 365.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylbenzimidazol-1-yl)butoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 122190783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).