6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole

C15H11F3N2O3S — CID 67237380

IUPAC6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole
SMILESCOc1ccc2c(c1)SC(c1ccc([N+](=O)[O-])cc1)N2C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c1-23-11-6-7-12-13(8-11)24-14(19(12)15(16,17)18)9-2-4-10(5-3-9)20(21)22/h2-8,14H,1H3
InChIKeyFFMFTOAEMOCRRI-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.73
Rot. Bonds3

About 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole

6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole (PubChem CID 67237380) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole
PubChem CID67237380
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole
SMILESCOc1ccc2c(c1)SC(c1ccc([N+](=O)[O-])cc1)N2C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c1-23-11-6-7-12-13(8-11)24-14(19(12)15(16,17)18)9-2-4-10(5-3-9)20(21)22/h2-8,14H,1H3
InChIKeyFFMFTOAEMOCRRI-UHFFFAOYSA-N
XLogP4.73
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole (CID 67237380) is 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole is COc1ccc2c(c1)SC(c1ccc([N+](=O)[O-])cc1)N2C(F)(F)F.
What is the InChIKey of 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole?
The InChIKey is FFMFTOAEMOCRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-23-11-6-7-12-13(8-11)24-14(19(12)15(16,17)18)9-2-4-10(5-3-9)20(21)22/h2-8,14H,1H3.
What are the key properties of 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole?
6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole has a molecular weight of 356.33 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-nitrophenyl)-3-(trifluoromethyl)-2H-1,3-benzothiazole is sourced from PubChem (CID 67237380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).