7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole

C26H21FN4S — CID 67685049

IUPAC7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3cc5nc(C(C)C)[nH]c5cc34)cc2F)[nH]1
InChIInChI=1S/C26H21FN4S/c1-13(2)26-30-21-10-19-17-6-4-16(9-24(17)32-25(19)11-22(21)31-26)15-5-7-18(20(27)8-15)23-12-28-14(3)29-23/h4-13H,1-3H3,(H,28,29)(H,30,31)
InChIKeyHEWGKHBLYVZRMI-UHFFFAOYSA-N
MW440.55 g/mol
LogP7.56
Rot. Bonds3

About 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole

7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole (PubChem CID 67685049) has the molecular formula C26H21FN4S and a molecular weight of 440.55 g/mol. Its IUPAC name is 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole.

Molecular Properties

Compound Name7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole
PubChem CID67685049
Molecular FormulaC26H21FN4S
Molecular Weight440.55 g/mol
Exact Mass440.15
IUPAC Name7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3cc5nc(C(C)C)[nH]c5cc34)cc2F)[nH]1
InChIInChI=1S/C26H21FN4S/c1-13(2)26-30-21-10-19-17-6-4-16(9-24(17)32-25(19)11-22(21)31-26)15-5-7-18(20(27)8-15)23-12-28-14(3)29-23/h4-13H,1-3H3,(H,28,29)(H,30,31)
InChIKeyHEWGKHBLYVZRMI-UHFFFAOYSA-N
XLogP7.56
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
The IUPAC name of 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole (CID 67685049) is 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole.
What is the SMILES notation for 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
The canonical SMILES for 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole is Cc1ncc(-c2ccc(-c3ccc4c(c3)sc3cc5nc(C(C)C)[nH]c5cc34)cc2F)[nH]1.
What is the InChIKey of 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
The InChIKey is HEWGKHBLYVZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4S/c1-13(2)26-30-21-10-19-17-6-4-16(9-24(17)32-25(19)11-22(21)31-26)15-5-7-18(20(27)8-15)23-12-28-14(3)29-23/h4-13H,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole has a molecular weight of 440.55 g/mol, XLogP of 7.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole is sourced from PubChem (CID 67685049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).