3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile

C15H8BrFN2O3S2 — CID 175748467

IUPAC3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
SMILESCN1C(=S)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)S1(=O)=O
InChIInChI=1S/C15H8BrFN2O3S2/c1-19-15(23)13-12(24(19,20)21)3-2-11(14(13)16)22-10-5-8(7-18)4-9(17)6-10/h2-6H,1H3
InChIKeyMFSPFUUJNCBLKI-UHFFFAOYSA-N
MW427.28 g/mol
LogP3.56
Rot. Bonds2

About 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile

3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile (PubChem CID 175748467) has the molecular formula C15H8BrFN2O3S2 and a molecular weight of 427.28 g/mol. Its IUPAC name is 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
PubChem CID175748467
Molecular FormulaC15H8BrFN2O3S2
Molecular Weight427.28 g/mol
Exact Mass425.91
IUPAC Name3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
SMILESCN1C(=S)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)S1(=O)=O
InChIInChI=1S/C15H8BrFN2O3S2/c1-19-15(23)13-12(24(19,20)21)3-2-11(14(13)16)22-10-5-8(7-18)4-9(17)6-10/h2-6H,1H3
InChIKeyMFSPFUUJNCBLKI-UHFFFAOYSA-N
XLogP3.56
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile
CID 175748456
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile
CID 175746114

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile (CID 175748467) is 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile is CN1C(=S)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)S1(=O)=O.
What is the InChIKey of 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is MFSPFUUJNCBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFN2O3S2/c1-19-15(23)13-12(24(19,20)21)3-2-11(14(13)16)22-10-5-8(7-18)4-9(17)6-10/h2-6H,1H3.
What are the key properties of 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile?
3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 427.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 175748467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).