2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

C19H15F3N2O5S — CID 60586449

IUPAC2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cs2)c1OC
InChIInChI=1S/C19H15F3N2O5S/c1-27-16-5-3-4-13(17(16)28-2)18-23-11(10-30-18)9-29-15-7-6-12(24(25)26)8-14(15)19(20,21)22/h3-8,10H,9H2,1-2H3
InChIKeyPZIYYRFTSRRUIY-UHFFFAOYSA-N
MW440.40 g/mol
LogP5.33
Rot. Bonds7

About 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 60586449) has the molecular formula C19H15F3N2O5S and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
PubChem CID60586449
Molecular FormulaC19H15F3N2O5S
Molecular Weight440.40 g/mol
Exact Mass440.07
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cs2)c1OC
InChIInChI=1S/C19H15F3N2O5S/c1-27-16-5-3-4-13(17(16)28-2)18-23-11(10-30-18)9-29-15-7-6-12(24(25)26)8-14(15)19(20,21)22/h3-8,10H,9H2,1-2H3
InChIKeyPZIYYRFTSRRUIY-UHFFFAOYSA-N
XLogP5.33
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (CID 60586449) is 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is COc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is PZIYYRFTSRRUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5S/c1-27-16-5-3-4-13(17(16)28-2)18-23-11(10-30-18)9-29-15-7-6-12(24(25)26)8-14(15)19(20,21)22/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 440.40 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 60586449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).