[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite

C13H6ClF3N2OS — CID 67113585

IUPAC[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite
SMILESFC(F)(F)c1ccc2sc(-c3ccncc3OCl)nc2c1
InChIInChI=1S/C13H6ClF3N2OS/c14-20-10-6-18-4-3-8(10)12-19-9-5-7(13(15,16)17)1-2-11(9)21-12/h1-6H
InChIKeyBCMTUUYKVPPDLE-UHFFFAOYSA-N
MW330.72 g/mol
LogP4.91
Rot. Bonds2

About [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite

[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite (PubChem CID 67113585) has the molecular formula C13H6ClF3N2OS and a molecular weight of 330.72 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite
PubChem CID67113585
Molecular FormulaC13H6ClF3N2OS
Molecular Weight330.72 g/mol
Exact Mass329.98
IUPAC Name[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite
SMILESFC(F)(F)c1ccc2sc(-c3ccncc3OCl)nc2c1
InChIInChI=1S/C13H6ClF3N2OS/c14-20-10-6-18-4-3-8(10)12-19-9-5-7(13(15,16)17)1-2-11(9)21-12/h1-6H
InChIKeyBCMTUUYKVPPDLE-UHFFFAOYSA-N
XLogP4.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite?
The IUPAC name of [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite (CID 67113585) is [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite.
What is the SMILES notation for [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite?
The canonical SMILES for [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite is FC(F)(F)c1ccc2sc(-c3ccncc3OCl)nc2c1.
What is the InChIKey of [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite?
The InChIKey is BCMTUUYKVPPDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2OS/c14-20-10-6-18-4-3-8(10)12-19-9-5-7(13(15,16)17)1-2-11(9)21-12/h1-6H.
What are the key properties of [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite?
[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite has a molecular weight of 330.72 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-pyridinyl] hypochlorite is sourced from PubChem (CID 67113585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).