3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile

C19H15FN2O4S — CID 175746114

IUPAC3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc2c1S(=O)(=O)N(CC1CC1)C2=O
InChIInChI=1S/C19H15FN2O4S/c1-11-17(26-15-7-13(9-21)6-14(20)8-15)5-4-16-18(11)27(24,25)22(19(16)23)10-12-2-3-12/h4-8,12H,2-3,10H2,1H3
InChIKeyKWWRBHFNHGFKJK-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.35
Rot. Bonds4

About 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile

3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile (PubChem CID 175746114) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile
PubChem CID175746114
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc2c1S(=O)(=O)N(CC1CC1)C2=O
InChIInChI=1S/C19H15FN2O4S/c1-11-17(26-15-7-13(9-21)6-14(20)8-15)5-4-16-18(11)27(24,25)22(19(16)23)10-12-2-3-12/h4-8,12H,2-3,10H2,1H3
InChIKeyKWWRBHFNHGFKJK-UHFFFAOYSA-N
XLogP3.35
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile with MolForge

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Related Compounds

3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile
CID 142287090
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
CID 175748467
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile
CID 175748456
3-[(7-ethoxysulfanyl-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 138637851
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile (CID 175746114) is 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile is Cc1c(Oc2cc(F)cc(C#N)c2)ccc2c1S(=O)(=O)N(CC1CC1)C2=O.
What is the InChIKey of 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is KWWRBHFNHGFKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c1-11-17(26-15-7-13(9-21)6-14(20)8-15)5-4-16-18(11)27(24,25)22(19(16)23)10-12-2-3-12/h4-8,12H,2-3,10H2,1H3.
What are the key properties of 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile?
3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 386.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 175746114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).