2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

C25H17N3O3S — CID 23641008

IUPAC2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESO=[N+]([O-])c1cccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)c1
InChIInChI=1S/C25H17N3O3S/c29-28(30)18-9-4-8-17(13-18)24-23-20(31-27-24)11-12-21-25(23)26-22(32-21)14-16-7-3-6-15-5-1-2-10-19(15)16/h1-10,13H,11-12,14H2
InChIKeyUSNJXBZBQLHLHW-UHFFFAOYSA-N
MW439.50 g/mol
LogP6.22
Rot. Bonds4

About 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 23641008) has the molecular formula C25H17N3O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID23641008
Molecular FormulaC25H17N3O3S
Molecular Weight439.50 g/mol
Exact Mass439.10
IUPAC Name2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESO=[N+]([O-])c1cccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)c1
InChIInChI=1S/C25H17N3O3S/c29-28(30)18-9-4-8-17(13-18)24-23-20(31-27-24)11-12-21-25(23)26-22(32-21)14-16-7-3-6-15-5-1-2-10-19(15)16/h1-10,13H,11-12,14H2
InChIKeyUSNJXBZBQLHLHW-UHFFFAOYSA-N
XLogP6.22
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 56.22
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 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 23641008) is 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is O=[N+]([O-])c1cccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)c1.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is USNJXBZBQLHLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S/c29-28(30)18-9-4-8-17(13-18)24-23-20(31-27-24)11-12-21-25(23)26-22(32-21)14-16-7-3-6-15-5-1-2-10-19(15)16/h1-10,13H,11-12,14H2.
What are the key properties of 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 439.50 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 23641008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).