8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole

C24H17FN4S — CID 118569057

IUPAC8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C)nc43)cc2F)[nH]1
InChIInChI=1S/C24H17FN4S/c1-12-26-11-21(27-12)18-6-4-14(9-19(18)25)15-3-5-16-17-7-8-20-23(29-13(2)28-20)24(17)30-22(16)10-15/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyRGETVQVAFFCUFJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.74
Rot. Bonds2

About 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole

8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole (PubChem CID 118569057) has the molecular formula C24H17FN4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole.

Molecular Properties

Compound Name8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole
PubChem CID118569057
Molecular FormulaC24H17FN4S
Molecular Weight412.49 g/mol
Exact Mass412.12
IUPAC Name8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C)nc43)cc2F)[nH]1
InChIInChI=1S/C24H17FN4S/c1-12-26-11-21(27-12)18-6-4-14(9-19(18)25)15-3-5-16-17-7-8-20-23(29-13(2)28-20)24(17)30-22(16)10-15/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyRGETVQVAFFCUFJ-UHFFFAOYSA-N
XLogP6.74
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The IUPAC name of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole (CID 118569057) is 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole.
What is the SMILES notation for 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The canonical SMILES for 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole is Cc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C)nc43)cc2F)[nH]1.
What is the InChIKey of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The InChIKey is RGETVQVAFFCUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4S/c1-12-26-11-21(27-12)18-6-4-14(9-19(18)25)15-3-5-16-17-7-8-20-23(29-13(2)28-20)24(17)30-22(16)10-15/h3-11H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole has a molecular weight of 412.49 g/mol, XLogP of 6.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole is sourced from PubChem (CID 118569057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).