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

C17H15N3O4S — CID 2522706

IUPAC6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
SMILESCc1ccc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c2c1
InChIInChI=1S/C17H15N3O4S/c1-10-2-3-14-15(4-10)19-17(18-14)25-8-12-6-13(20(21)22)5-11-7-23-9-24-16(11)12/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyUZMBZPVYAROKLL-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.94
Rot. Bonds4

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

6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole (PubChem CID 2522706) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
PubChem CID2522706
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
SMILESCc1ccc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c2c1
InChIInChI=1S/C17H15N3O4S/c1-10-2-3-14-15(4-10)19-17(18-14)25-8-12-6-13(20(21)22)5-11-7-23-9-24-16(11)12/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyUZMBZPVYAROKLL-UHFFFAOYSA-N
XLogP3.94
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43031119
6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 40739190
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 2553347
1-(2,3-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 24579631
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 17481877
1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
CID 5168362
4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2122906

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole (CID 2522706) is 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole is Cc1ccc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is UZMBZPVYAROKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10-2-3-14-15(4-10)19-17(18-14)25-8-12-6-13(20(21)22)5-11-7-23-9-24-16(11)12/h2-6H,7-9H2,1H3,(H,18,19).
What are the key properties of 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 357.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 2522706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).