5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole

C19H17N3O5S — CID 146636637

IUPAC5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2nc(CS3(c4ccccc4)C=CCCC3)oc2cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5S/c23-21(24)16-11-15-18(12-17(16)22(25)26)27-19(20-15)13-28(9-5-2-6-10-28)14-7-3-1-4-8-14/h1,3-5,7-9,11-12H,2,6,10,13H2
InChIKeyVERQHARTXQGEFQ-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.32
Rot. Bonds5

About 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole

5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole (PubChem CID 146636637) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole
PubChem CID146636637
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2nc(CS3(c4ccccc4)C=CCCC3)oc2cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5S/c23-21(24)16-11-15-18(12-17(16)22(25)26)27-19(20-15)13-28(9-5-2-6-10-28)14-7-3-1-4-8-14/h1,3-5,7-9,11-12H,2,6,10,13H2
InChIKeyVERQHARTXQGEFQ-UHFFFAOYSA-N
XLogP5.32
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole (CID 146636637) is 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole is O=[N+]([O-])c1cc2nc(CS3(c4ccccc4)C=CCCC3)oc2cc1[N+](=O)[O-].
What is the InChIKey of 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is VERQHARTXQGEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c23-21(24)16-11-15-18(12-17(16)22(25)26)27-19(20-15)13-28(9-5-2-6-10-28)14-7-3-1-4-8-14/h1,3-5,7-9,11-12H,2,6,10,13H2.
What are the key properties of 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole?
5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 399.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitro-2-[(1-phenyl-3,4-dihydro-2H-thiopyran-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 146636637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).