5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole

C15H12N2OS — CID 57021248

IUPAC5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2ccc3ccccc3c2)NO1
InChIInChI=1S/C15H12N2OS/c19-10-16-9-14-8-15(17-18-14)13-6-5-11-3-1-2-4-12(11)7-13/h1-8,14,17H,9H2
InChIKeyUOZVKBQFAQLZHQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.19
Rot. Bonds3

About 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole

5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole (PubChem CID 57021248) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole
PubChem CID57021248
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2ccc3ccccc3c2)NO1
InChIInChI=1S/C15H12N2OS/c19-10-16-9-14-8-15(17-18-14)13-6-5-11-3-1-2-4-12(11)7-13/h1-8,14,17H,9H2
InChIKeyUOZVKBQFAQLZHQ-UHFFFAOYSA-N
XLogP3.19
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine
CID 57023701
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
5-(Isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
CID 57090427
5-(Isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
CID 57131530
(3-Naphthalen-2-yl-2,5-dihydro-1,2-oxazol-5-yl)methanamine
CID 57215011
5-(Isothiocyanatomethyl)-3-(4-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
CID 57281352
N-[2-(dimethylamino)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine
CID 57289122
3-naphthalen-1-yl-2H-1,2-oxazole-5-thione
CID 90730202
3-Naphthalen-1-yl-2,5-dihydro-1,2-oxazole
CID 123751675

Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole (CID 57021248) is 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole is S=C=NCC1C=C(c2ccc3ccccc3c2)NO1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole?
The InChIKey is UOZVKBQFAQLZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c19-10-16-9-14-8-15(17-18-14)13-6-5-11-3-1-2-4-12(11)7-13/h1-8,14,17H,9H2.
What are the key properties of 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole has a molecular weight of 268.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57021248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).