2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol

C13H5F4NOS — CID 136865282

IUPAC2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
SMILESOc1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1
InChIInChI=1S/C13H5F4NOS/c14-8-7(12(19)11(17)10(16)9(8)15)13-18-5-3-1-2-4-6(5)20-13/h1-4,19H
InChIKeyYYGJOFWAYZCUKR-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.23
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol

2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol (PubChem CID 136865282) has the molecular formula C13H5F4NOS and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
PubChem CID136865282
Molecular FormulaC13H5F4NOS
Molecular Weight299.25 g/mol
Exact Mass299.00
IUPAC Name2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
SMILESOc1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1
InChIInChI=1S/C13H5F4NOS/c14-8-7(12(19)11(17)10(16)9(8)15)13-18-5-3-1-2-4-6(5)20-13/h1-4,19H
InChIKeyYYGJOFWAYZCUKR-UHFFFAOYSA-N
XLogP4.23
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850313
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
CID 137273564
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 157105771
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol (CID 136865282) is 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol is Oc1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol?
The InChIKey is YYGJOFWAYZCUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4NOS/c14-8-7(12(19)11(17)10(16)9(8)15)13-18-5-3-1-2-4-6(5)20-13/h1-4,19H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol?
2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol has a molecular weight of 299.25 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol is sourced from PubChem (CID 136865282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).