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

C26H22N4S — CID 67684723

IUPAC7-[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)cc2)[nH]1
InChIInChI=1S/C26H22N4S/c1-14(2)26-29-21-11-20-19-9-8-18(10-24(19)31-25(20)12-22(21)30-26)16-4-6-17(7-5-16)23-13-27-15(3)28-23/h4-14H,1-3H3,(H,27,28)(H,29,30)
InChIKeyVEULCZNZCCCRNI-UHFFFAOYSA-N
MW422.56 g/mol
LogP7.42
Rot. Bonds3

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

7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole (PubChem CID 67684723) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole.

Molecular Properties

Compound Name7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole
PubChem CID67684723
Molecular FormulaC26H22N4S
Molecular Weight422.56 g/mol
Exact Mass422.16
IUPAC Name7-[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)cc2)[nH]1
InChIInChI=1S/C26H22N4S/c1-14(2)26-29-21-11-20-19-9-8-18(10-24(19)31-25(20)12-22(21)30-26)16-4-6-17(7-5-16)23-13-27-15(3)28-23/h4-14H,1-3H3,(H,27,28)(H,29,30)
InChIKeyVEULCZNZCCCRNI-UHFFFAOYSA-N
XLogP7.42
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
The IUPAC name of 7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole (CID 67684723) is 7-[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-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
The canonical SMILES for 7-[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)cc2)[nH]1.
What is the InChIKey of 7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
The InChIKey is VEULCZNZCCCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S/c1-14(2)26-29-21-11-20-19-9-8-18(10-24(19)31-25(20)12-22(21)30-26)16-4-6-17(7-5-16)23-13-27-15(3)28-23/h4-14H,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole?
7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole has a molecular weight of 422.56 g/mol, XLogP of 7.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole is sourced from PubChem (CID 67684723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).