1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one

C15H10ClF5N2OS2 — CID 162194520

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc2nnsc2c1)Cc1cc(S(F)(F)(F)(F)F)ccc1Cl
InChIInChI=1S/C15H10ClF5N2OS2/c16-13-3-2-12(26(17,18,19,20)21)8-10(13)7-11(24)5-9-1-4-14-15(6-9)25-23-22-14/h1-4,6,8H,5,7H2
InChIKeyYMELTTANFSXXIO-UHFFFAOYSA-N
MW428.84 g/mol
LogP6.36
Rot. Bonds5

About 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one

1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one (PubChem CID 162194520) has the molecular formula C15H10ClF5N2OS2 and a molecular weight of 428.84 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one
PubChem CID162194520
Molecular FormulaC15H10ClF5N2OS2
Molecular Weight428.84 g/mol
Exact Mass427.98
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc2nnsc2c1)Cc1cc(S(F)(F)(F)(F)F)ccc1Cl
InChIInChI=1S/C15H10ClF5N2OS2/c16-13-3-2-12(26(17,18,19,20)21)8-10(13)7-11(24)5-9-1-4-14-15(6-9)25-23-22-14/h1-4,6,8H,5,7H2
InChIKeyYMELTTANFSXXIO-UHFFFAOYSA-N
XLogP6.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.84
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one (CID 162194520) is 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one is O=C(Cc1ccc2nnsc2c1)Cc1cc(S(F)(F)(F)(F)F)ccc1Cl.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
The InChIKey is YMELTTANFSXXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF5N2OS2/c16-13-3-2-12(26(17,18,19,20)21)8-10(13)7-11(24)5-9-1-4-14-15(6-9)25-23-22-14/h1-4,6,8H,5,7H2.
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one?
1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one has a molecular weight of 428.84 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 162194520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).