4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide

C13H6F4N2O2S3 — CID 71584454

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
InChIInChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21)
InChIKeyYVWIZEXTHJMGAV-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.65
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide

4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 71584454) has the molecular formula C13H6F4N2O2S3 and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID71584454
Molecular FormulaC13H6F4N2O2S3
Molecular Weight394.40 g/mol
Exact Mass393.95
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
InChIInChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21)
InChIKeyYVWIZEXTHJMGAV-UHFFFAOYSA-N
XLogP3.65
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
CID 60875381
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
5-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorobenzamide
CID 107198338
1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
CID 21235711
[4-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 80925852
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide (CID 71584454) is 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is YVWIZEXTHJMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 394.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 71584454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).