4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine

C14H6Cl2F3N3OS2 — CID 2769042

IUPAC4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine
SMILESFC(F)(F)c1cnc(Oc2ccccc2/N=c2\ssnc2Cl)c(Cl)c1
InChIInChI=1S/C14H6Cl2F3N3OS2/c15-8-5-7(14(17,18)19)6-20-12(8)23-10-4-2-1-3-9(10)21-13-11(16)22-25-24-13/h1-6H/b21-13-
InChIKeyJDHVJSPITCXPQM-BKUYFWCQSA-N
MW424.26 g/mol
LogP5.95
Rot. Bonds3

About 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine

4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine (PubChem CID 2769042) has the molecular formula C14H6Cl2F3N3OS2 and a molecular weight of 424.26 g/mol. Its IUPAC name is 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine.

Molecular Properties

Compound Name4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine
PubChem CID2769042
Molecular FormulaC14H6Cl2F3N3OS2
Molecular Weight424.26 g/mol
Exact Mass422.93
IUPAC Name4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine
SMILESFC(F)(F)c1cnc(Oc2ccccc2/N=c2\ssnc2Cl)c(Cl)c1
InChIInChI=1S/C14H6Cl2F3N3OS2/c15-8-5-7(14(17,18)19)6-20-12(8)23-10-4-2-1-3-9(10)21-13-11(16)22-25-24-13/h1-6H/b21-13-
InChIKeyJDHVJSPITCXPQM-BKUYFWCQSA-N
XLogP5.95
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.26
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine?
The IUPAC name of 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine (CID 2769042) is 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine.
What is the SMILES notation for 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine?
The canonical SMILES for 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine is FC(F)(F)c1cnc(Oc2ccccc2/N=c2\ssnc2Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine?
The InChIKey is JDHVJSPITCXPQM-BKUYFWCQSA-N. The full InChI is InChI=1S/C14H6Cl2F3N3OS2/c15-8-5-7(14(17,18)19)6-20-12(8)23-10-4-2-1-3-9(10)21-13-11(16)22-25-24-13/h1-6H/b21-13-.
What are the key properties of 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine?
4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine has a molecular weight of 424.26 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine is sourced from PubChem (CID 2769042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).