4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole

C16H12N2O3S — CID 4794620

IUPAC4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H12N2O3S/c19-18(20)14-8-4-5-9-15(14)21-10-13-11-22-16(17-13)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyALOVXHUPYZKONP-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.30
Rot. Bonds5

About 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole

4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole (PubChem CID 4794620) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
PubChem CID4794620
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H12N2O3S/c19-18(20)14-8-4-5-9-15(14)21-10-13-11-22-16(17-13)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyALOVXHUPYZKONP-UHFFFAOYSA-N
XLogP4.30
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole (CID 4794620) is 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole is O=[N+]([O-])c1ccccc1OCc1csc(-c2ccccc2)n1.
What is the InChIKey of 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
The InChIKey is ALOVXHUPYZKONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-18(20)14-8-4-5-9-15(14)21-10-13-11-22-16(17-13)12-6-2-1-3-7-12/h1-9,11H,10H2.
What are the key properties of 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole has a molecular weight of 312.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 4794620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).