tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate

C18H21F3N2O2S2 — CID 145015769

IUPACtert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate
SMILESCC1C2SC(N(SF)C(=O)OC(C)(C)C)=N[C@](C)(c3cccc(F)c3F)C12
InChIInChI=1S/C18H21F3N2O2S2/c1-9-12-14(9)26-15(23(27-21)16(24)25-17(2,3)4)22-18(12,5)10-7-6-8-11(19)13(10)20/h6-9,12,14H,1-5H3/t9?,12?,14?,18-/m1/s1
InChIKeyWBCFSCNEZDUDPI-GSVGRDFDSA-N
MW418.51 g/mol
LogP5.69
Rot. Bonds2

About tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate

tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate (PubChem CID 145015769) has the molecular formula C18H21F3N2O2S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate
PubChem CID145015769
Molecular FormulaC18H21F3N2O2S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC Nametert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate
SMILESCC1C2SC(N(SF)C(=O)OC(C)(C)C)=N[C@](C)(c3cccc(F)c3F)C12
InChIInChI=1S/C18H21F3N2O2S2/c1-9-12-14(9)26-15(23(27-21)16(24)25-17(2,3)4)22-18(12,5)10-7-6-8-11(19)13(10)20/h6-9,12,14H,1-5H3/t9?,12?,14?,18-/m1/s1
InChIKeyWBCFSCNEZDUDPI-GSVGRDFDSA-N
XLogP5.69
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
CID 145015755
tert-butyl N-[(1S,5S,6S)-1-carbamoyl-5-(2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746156
tert-butyl N-[(1S)-5-(5-bromo-2-fluorophenyl)-7-methyl-1-(methylsulfanylmethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;fluoromethane
CID 145015840
tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746111
tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid
CID 118865961
(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126488031
tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118884847
methyl (1S,5S,6S)-5-(2-fluoro-3-methylphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140701847
tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
CID 145015687
tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59250441
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate?
The IUPAC name of tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate (CID 145015769) is tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate is CC1C2SC(N(SF)C(=O)OC(C)(C)C)=N[C@](C)(c3cccc(F)c3F)C12.
What is the InChIKey of tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate?
The InChIKey is WBCFSCNEZDUDPI-GSVGRDFDSA-N. The full InChI is InChI=1S/C18H21F3N2O2S2/c1-9-12-14(9)26-15(23(27-21)16(24)25-17(2,3)4)22-18(12,5)10-7-6-8-11(19)13(10)20/h6-9,12,14H,1-5H3/t9?,12?,14?,18-/m1/s1.
What are the key properties of tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate?
tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate has a molecular weight of 418.51 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate is sourced from PubChem (CID 145015769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).