3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole

C13H6ClF3N2S — CID 91550273

IUPAC3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Cl)nsc2c1
InChIInChI=1S/C13H6ClF3N2S/c14-12-8-4-3-7(6-10(8)20-19-12)11-9(13(15,16)17)2-1-5-18-11/h1-6H
InChIKeyBCCJBVVLGWIANE-UHFFFAOYSA-N
MW314.72 g/mol
LogP5.03
Rot. Bonds1

About 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole

3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole (PubChem CID 91550273) has the molecular formula C13H6ClF3N2S and a molecular weight of 314.72 g/mol. Its IUPAC name is 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole
PubChem CID91550273
Molecular FormulaC13H6ClF3N2S
Molecular Weight314.72 g/mol
Exact Mass313.99
IUPAC Name3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Cl)nsc2c1
InChIInChI=1S/C13H6ClF3N2S/c14-12-8-4-3-7(6-10(8)20-19-12)11-9(13(15,16)17)2-1-5-18-11/h1-6H
InChIKeyBCCJBVVLGWIANE-UHFFFAOYSA-N
XLogP5.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.72
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole?
The IUPAC name of 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole (CID 91550273) is 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole.
What is the SMILES notation for 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole?
The canonical SMILES for 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole is FC(F)(F)c1cccnc1-c1ccc2c(Cl)nsc2c1.
What is the InChIKey of 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole?
The InChIKey is BCCJBVVLGWIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2S/c14-12-8-4-3-7(6-10(8)20-19-12)11-9(13(15,16)17)2-1-5-18-11/h1-6H.
What are the key properties of 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole?
3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole has a molecular weight of 314.72 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole is sourced from PubChem (CID 91550273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).