2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole

C22H12N2OS — CID 5046349

IUPAC2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole
SMILESS=C=Nc1ccc(-c2nc3c4ccccc4c4ccccc4c3o2)cc1
InChIInChI=1S/C22H12N2OS/c26-13-23-15-11-9-14(10-12-15)22-24-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)25-22/h1-12H
InChIKeyXUKJUVSDNBXHGR-UHFFFAOYSA-N
MW352.42 g/mol
LogP6.54
Rot. Bonds2

About 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole

2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole (PubChem CID 5046349) has the molecular formula C22H12N2OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole
PubChem CID5046349
Molecular FormulaC22H12N2OS
Molecular Weight352.42 g/mol
Exact Mass352.07
IUPAC Name2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole
SMILESS=C=Nc1ccc(-c2nc3c4ccccc4c4ccccc4c3o2)cc1
InChIInChI=1S/C22H12N2OS/c26-13-23-15-11-9-14(10-12-15)22-24-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)25-22/h1-12H
InChIKeyXUKJUVSDNBXHGR-UHFFFAOYSA-N
XLogP6.54
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole (CID 5046349) is 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole is S=C=Nc1ccc(-c2nc3c4ccccc4c4ccccc4c3o2)cc1.
What is the InChIKey of 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole?
The InChIKey is XUKJUVSDNBXHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2OS/c26-13-23-15-11-9-14(10-12-15)22-24-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)25-22/h1-12H.
What are the key properties of 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole?
2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole has a molecular weight of 352.42 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 5046349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).