2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile

C19H13ClFN3OS — CID 86280562

IUPAC2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(F)cc3)C2=S)cc1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-16-10-15(5-2-12(16)11-22)23-17(25)19(8-1-9-19)24(18(23)26)14-6-3-13(21)4-7-14/h2-7,10H,1,8-9H2
InChIKeySWHMHUOOJWHYJB-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.41
Rot. Bonds2

About 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile

2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile (PubChem CID 86280562) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
PubChem CID86280562
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(F)cc3)C2=S)cc1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-16-10-15(5-2-12(16)11-22)23-17(25)19(8-1-9-19)24(18(23)26)14-6-3-13(21)4-7-14/h2-7,10H,1,8-9H2
InChIKeySWHMHUOOJWHYJB-UHFFFAOYSA-N
XLogP4.41
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 50915198
1-Benzyl-3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 145964161
1-Benzyl-3-(3-chlorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 145968945
1-Benzyl-3-(5-chloro-2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 145974731
1-Benzyl-3-[3-chloro-4-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one
CID 145976384
2-Chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
CID 51001852
2-Chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 51001903
4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
CID 51002464
2-Chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
CID 51002553
Methyl 4-[4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanoate
CID 60202464
4-[4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-N-methylbutanamide
CID 60202496
4-[4-[3-(3-Chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanamide
CID 60202497

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile (CID 86280562) is 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile is N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(F)cc3)C2=S)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?
The InChIKey is SWHMHUOOJWHYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-16-10-15(5-2-12(16)11-22)23-17(25)19(8-1-9-19)24(18(23)26)14-6-3-13(21)4-7-14/h2-7,10H,1,8-9H2.
What are the key properties of 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?
2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile has a molecular weight of 385.85 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(4-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile is sourced from PubChem (CID 86280562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).