2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole

C18H15N3O5S — CID 7816073

IUPAC2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)o2)cc1
InChIInChI=1S/C18H15N3O5S/c1-11-2-4-12(5-3-11)17-19-20-18(26-17)27-9-14-7-15(21(22)23)6-13-8-24-10-25-16(13)14/h2-7H,8-10H2,1H3
InChIKeyMZDRXAPMLVOBSA-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.11
Rot. Bonds5

About 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 7816073) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID7816073
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)o2)cc1
InChIInChI=1S/C18H15N3O5S/c1-11-2-4-12(5-3-11)17-19-20-18(26-17)27-9-14-7-15(21(22)23)6-13-8-24-10-25-16(13)14/h2-7H,8-10H2,1H3
InChIKeyMZDRXAPMLVOBSA-UHFFFAOYSA-N
XLogP4.11
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.11
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

2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18776182
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 2522706
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
CID 5168362
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 7896444
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
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 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 7816073) is 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is MZDRXAPMLVOBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-11-2-4-12(5-3-11)17-19-20-18(26-17)27-9-14-7-15(21(22)23)6-13-8-24-10-25-16(13)14/h2-7H,8-10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 385.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 7816073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).