2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole

C17H14N4O3S — CID 175146104

IUPAC2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(CSc3ccccc3N3CCC=N3)nc12
InChIInChI=1S/C17H14N4O3S/c22-21(23)13-6-3-7-14-17(13)19-16(24-14)11-25-15-8-2-1-5-12(15)20-10-4-9-18-20/h1-3,5-9H,4,10-11H2
InChIKeyZKQNQIVXOWJJMJ-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.22
Rot. Bonds5

About 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole

2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole (PubChem CID 175146104) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole
PubChem CID175146104
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(CSc3ccccc3N3CCC=N3)nc12
InChIInChI=1S/C17H14N4O3S/c22-21(23)13-6-3-7-14-17(13)19-16(24-14)11-25-15-8-2-1-5-12(15)20-10-4-9-18-20/h1-3,5-9H,4,10-11H2
InChIKeyZKQNQIVXOWJJMJ-UHFFFAOYSA-N
XLogP4.22
TPSA84.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
The IUPAC name of 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole (CID 175146104) is 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole is O=[N+]([O-])c1cccc2oc(CSc3ccccc3N3CCC=N3)nc12.
What is the InChIKey of 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
The InChIKey is ZKQNQIVXOWJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-21(23)13-6-3-7-14-17(13)19-16(24-14)11-25-15-8-2-1-5-12(15)20-10-4-9-18-20/h1-3,5-9H,4,10-11H2.
What are the key properties of 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole has a molecular weight of 354.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-4-nitro-1,3-benzoxazole is sourced from PubChem (CID 175146104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).