1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one

C23H20N4OS — CID 23581434

IUPAC1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one
SMILESCc1ccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20N4OS/c1-14-6-8-15(9-7-14)20-21(25-22(24-20)19-5-4-12-29-19)16-10-11-17-18(13-16)27(3)23(28)26(17)2/h4-13H,1-3H3,(H,24,25)
InChIKeyHALLOURTJLSAGS-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.97
Rot. Bonds3

About 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one

1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one (PubChem CID 23581434) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one
PubChem CID23581434
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one
SMILESCc1ccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20N4OS/c1-14-6-8-15(9-7-14)20-21(25-22(24-20)19-5-4-12-29-19)16-10-11-17-18(13-16)27(3)23(28)26(17)2/h4-13H,1-3H3,(H,24,25)
InChIKeyHALLOURTJLSAGS-UHFFFAOYSA-N
XLogP4.97
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Related Compounds

2-(5-{4-[Amino(imino)methyl]phenyl}-2-thienyl)-1H-benzimidazole-6-carboximidamide dihydrochloride
CID 449090
1,3-dimethyl-5-[4-(3-methylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581416
1,3-dimethyl-5-[4-phenyl-2-(thiophen-2-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581429
5-[4-(2-chlorophenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581647
5-[4-(2-fluorophenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581649
5-[4-(3-chlorophenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581655
5-[4-(3-ethylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581658
5-[4-(3-fluorophenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581659
5-[4-(4-chlorophenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581664
5-[4-(4-fluorophenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581670
1,3-dimethyl-5-[2-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581403
1,3-dimethyl-5-[4-(2-methylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581427

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one (CID 23581434) is 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one is Cc1ccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one?
The InChIKey is HALLOURTJLSAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-14-6-8-15(9-7-14)20-21(25-22(24-20)19-5-4-12-29-19)16-10-11-17-18(13-16)27(3)23(28)26(17)2/h4-13H,1-3H3,(H,24,25).
What are the key properties of 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one?
1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one has a molecular weight of 400.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[5-(4-methylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]benzimidazol-2-one is sourced from PubChem (CID 23581434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).