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

C16H18N4O4S — CID 175358753

IUPAC2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(CSC3CC(N4CCC=N4)CCO3)nc12
InChIInChI=1S/C16H18N4O4S/c21-20(22)12-3-1-4-13-16(12)18-14(24-13)10-25-15-9-11(5-8-23-15)19-7-2-6-17-19/h1,3-4,6,11,15H,2,5,7-10H2
InChIKeyXHTUTWDLHXXMHV-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.17
Rot. Bonds5

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

2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole (PubChem CID 175358753) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole
PubChem CID175358753
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(CSC3CC(N4CCC=N4)CCO3)nc12
InChIInChI=1S/C16H18N4O4S/c21-20(22)12-3-1-4-13-16(12)18-14(24-13)10-25-15-9-11(5-8-23-15)19-7-2-6-17-19/h1,3-4,6,11,15H,2,5,7-10H2
InChIKeyXHTUTWDLHXXMHV-UHFFFAOYSA-N
XLogP3.17
TPSA94.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
The IUPAC name of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole (CID 175358753) is 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole is O=[N+]([O-])c1cccc2oc(CSC3CC(N4CCC=N4)CCO3)nc12.
What is the InChIKey of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
The InChIKey is XHTUTWDLHXXMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-20(22)12-3-1-4-13-16(12)18-14(24-13)10-25-15-9-11(5-8-23-15)19-7-2-6-17-19/h1,3-4,6,11,15H,2,5,7-10H2.
What are the key properties of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole?
2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole has a molecular weight of 362.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-4-nitro-1,3-benzoxazole is sourced from PubChem (CID 175358753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).