2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

C11H6ClF3N2O3S — CID 1487542

IUPAC2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCc1cnc(Cl)s1
InChIInChI=1S/C11H6ClF3N2O3S/c12-10-16-4-7(21-10)5-20-9-2-1-6(11(13,14)15)3-8(9)17(18)19/h1-4H,5H2
InChIKeyJXQMMNPVSDNWTL-UHFFFAOYSA-N
MW338.69 g/mol
LogP4.30
Rot. Bonds4

About 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 1487542) has the molecular formula C11H6ClF3N2O3S and a molecular weight of 338.69 g/mol. Its IUPAC name is 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
PubChem CID1487542
Molecular FormulaC11H6ClF3N2O3S
Molecular Weight338.69 g/mol
Exact Mass337.97
IUPAC Name2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCc1cnc(Cl)s1
InChIInChI=1S/C11H6ClF3N2O3S/c12-10-16-4-7(21-10)5-20-9-2-1-6(11(13,14)15)3-8(9)17(18)19/h1-4H,5H2
InChIKeyJXQMMNPVSDNWTL-UHFFFAOYSA-N
XLogP4.30
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.69
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 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (CID 1487542) is 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is JXQMMNPVSDNWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O3S/c12-10-16-4-7(21-10)5-20-9-2-1-6(11(13,14)15)3-8(9)17(18)19/h1-4H,5H2.
What are the key properties of 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 338.69 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 1487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).