1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole

C24H21N3O5S — CID 5110095

IUPAC1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
SMILESCCOc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc3ccccc32)cc1
InChIInChI=1S/C24H21N3O5S/c1-2-31-20-9-7-18(8-10-20)26-22-6-4-3-5-21(22)25-24(26)33-14-17-12-19(27(28)29)11-16-13-30-15-32-23(16)17/h3-12H,2,13-15H2,1H3
InChIKeyNGGJNYAZEZUTDH-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.49
Rot. Bonds7

About 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole

1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole (PubChem CID 5110095) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
PubChem CID5110095
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
SMILESCCOc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc3ccccc32)cc1
InChIInChI=1S/C24H21N3O5S/c1-2-31-20-9-7-18(8-10-20)26-22-6-4-3-5-21(22)25-24(26)33-14-17-12-19(27(28)29)11-16-13-30-15-32-23(16)17/h3-12H,2,13-15H2,1H3
InChIKeyNGGJNYAZEZUTDH-UHFFFAOYSA-N
XLogP5.49
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
CID 4833323
4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2445188
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
CID 2575308
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
3-(furan-2-ylmethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
CID 2489884
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493011
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3384363
3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2083633
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole (CID 5110095) is 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole is CCOc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole?
The InChIKey is NGGJNYAZEZUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-2-31-20-9-7-18(8-10-20)26-22-6-4-3-5-21(22)25-24(26)33-14-17-12-19(27(28)29)11-16-13-30-15-32-23(16)17/h3-12H,2,13-15H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole?
1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole has a molecular weight of 463.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 5110095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).