6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol

C16H12F3NOS2 — CID 67562247

IUPAC6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol
SMILESCCOc1cc(S)c2nc(-c3ccc(C(F)(F)F)cc3)sc2c1
InChIInChI=1S/C16H12F3NOS2/c1-2-21-11-7-12(22)14-13(8-11)23-15(20-14)9-3-5-10(6-4-9)16(17,18)19/h3-8,22H,2H2,1H3
InChIKeyBJLOAQVXVOKBFX-UHFFFAOYSA-N
MW355.41 g/mol
LogP5.67
Rot. Bonds3

About 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol

6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol (PubChem CID 67562247) has the molecular formula C16H12F3NOS2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol.

Molecular Properties

Compound Name6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol
PubChem CID67562247
Molecular FormulaC16H12F3NOS2
Molecular Weight355.41 g/mol
Exact Mass355.03
IUPAC Name6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol
SMILESCCOc1cc(S)c2nc(-c3ccc(C(F)(F)F)cc3)sc2c1
InChIInChI=1S/C16H12F3NOS2/c1-2-21-11-7-12(22)14-13(8-11)23-15(20-14)9-3-5-10(6-4-9)16(17,18)19/h3-8,22H,2H2,1H3
InChIKeyBJLOAQVXVOKBFX-UHFFFAOYSA-N
XLogP5.67
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 142923154
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
4-(1-ethoxyethenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 142066192
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
6-methyl-2-[4-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850249
[2-ethoxy-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine
CID 90390025
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
CID 122477140
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2783006
5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 141167706
4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 118903071

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol?
The IUPAC name of 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol (CID 67562247) is 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol.
What is the SMILES notation for 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol?
The canonical SMILES for 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol is CCOc1cc(S)c2nc(-c3ccc(C(F)(F)F)cc3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol?
The InChIKey is BJLOAQVXVOKBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NOS2/c1-2-21-11-7-12(22)14-13(8-11)23-15(20-14)9-3-5-10(6-4-9)16(17,18)19/h3-8,22H,2H2,1H3.
What are the key properties of 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol?
6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol has a molecular weight of 355.41 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol is sourced from PubChem (CID 67562247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).