2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole

C14H6ClF3N2O2S — CID 70039992

IUPAC2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIInChI=1S/C14H6ClF3N2O2S/c15-10-3-2-8(20(21)22)6-9(10)13-19-11-5-7(14(16,17)18)1-4-12(11)23-13/h1-6H
InChIKeyIKAUSXKZTTUDGS-UHFFFAOYSA-N
MW358.73 g/mol
LogP5.54
Rot. Bonds2

About 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole

2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 70039992) has the molecular formula C14H6ClF3N2O2S and a molecular weight of 358.73 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID70039992
Molecular FormulaC14H6ClF3N2O2S
Molecular Weight358.73 g/mol
Exact Mass357.98
IUPAC Name2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIInChI=1S/C14H6ClF3N2O2S/c15-10-3-2-8(20(21)22)6-9(10)13-19-11-5-7(14(16,17)18)1-4-12(11)23-13/h1-6H
InChIKeyIKAUSXKZTTUDGS-UHFFFAOYSA-N
XLogP5.54
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.73
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole (CID 70039992) is 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole is O=[N+]([O-])c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is IKAUSXKZTTUDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N2O2S/c15-10-3-2-8(20(21)22)6-9(10)13-19-11-5-7(14(16,17)18)1-4-12(11)23-13/h1-6H.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 358.73 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 70039992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).