2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole

C12H5F3N2S2 — CID 114072770

IUPAC2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
SMILESFc1cc(F)c(Sc2nc3ccccc3s2)nc1F
InChIInChI=1S/C12H5F3N2S2/c13-6-5-7(14)11(17-10(6)15)19-12-16-8-3-1-2-4-9(8)18-12/h1-5H
InChIKeyLIFJFHOHAAKDHN-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.26
Rot. Bonds2

About 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole

2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole (PubChem CID 114072770) has the molecular formula C12H5F3N2S2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
PubChem CID114072770
Molecular FormulaC12H5F3N2S2
Molecular Weight298.31 g/mol
Exact Mass297.98
IUPAC Name2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
SMILESFc1cc(F)c(Sc2nc3ccccc3s2)nc1F
InChIInChI=1S/C12H5F3N2S2/c13-6-5-7(14)11(17-10(6)15)19-12-16-8-3-1-2-4-9(8)18-12/h1-5H
InChIKeyLIFJFHOHAAKDHN-UHFFFAOYSA-N
XLogP4.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 80925852
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
CID 60875381
2-(2-chloroquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 22693192
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 7454001
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
6-(1,3-benzothiazol-2-ylsulfanyl)-5-chloropyrimidin-4-amine
CID 114049977

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole (CID 114072770) is 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole is Fc1cc(F)c(Sc2nc3ccccc3s2)nc1F.
What is the InChIKey of 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The InChIKey is LIFJFHOHAAKDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N2S2/c13-6-5-7(14)11(17-10(6)15)19-12-16-8-3-1-2-4-9(8)18-12/h1-5H.
What are the key properties of 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole has a molecular weight of 298.31 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 114072770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).