(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane

C19H20ClF2N5O4S — CID 158709656

IUPAC(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane
SMILESC[C@](O)(CN1CCc2nc(-c3ccc(F)c(F)c3)oc2C1)Cn1cc([N+](=O)[O-])nc1Cl.S
InChIInChI=1S/C19H18ClF2N5O4.H2S/c1-19(28,10-26-8-16(27(29)30)24-18(26)20)9-25-5-4-14-15(7-25)31-17(23-14)11-2-3-12(21)13(22)6-11;/h2-3,6,8,28H,4-5,7,9-10H2,1H3;1H2/t19-;/m0./s1
InChIKeyIIOFOEZPSUIVLI-FYZYNONXSA-N
MW487.92 g/mol
LogP3.30
Rot. Bonds6

About (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane

(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane (PubChem CID 158709656) has the molecular formula C19H20ClF2N5O4S and a molecular weight of 487.92 g/mol. Its IUPAC name is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane.

Molecular Properties

Compound Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane
PubChem CID158709656
Molecular FormulaC19H20ClF2N5O4S
Molecular Weight487.92 g/mol
Exact Mass487.09
IUPAC Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane
SMILESC[C@](O)(CN1CCc2nc(-c3ccc(F)c(F)c3)oc2C1)Cn1cc([N+](=O)[O-])nc1Cl.S
InChIInChI=1S/C19H18ClF2N5O4.H2S/c1-19(28,10-26-8-16(27(29)30)24-18(26)20)9-25-5-4-14-15(7-25)31-17(23-14)11-2-3-12(21)13(22)6-11;/h2-3,6,8,28H,4-5,7,9-10H2,1H3;1H2/t19-;/m0./s1
InChIKeyIIOFOEZPSUIVLI-FYZYNONXSA-N
XLogP3.30
TPSA110.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane?
The IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane (CID 158709656) is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane.
What is the SMILES notation for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane?
The canonical SMILES for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane is C[C@](O)(CN1CCc2nc(-c3ccc(F)c(F)c3)oc2C1)Cn1cc([N+](=O)[O-])nc1Cl.S.
What is the InChIKey of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane?
The InChIKey is IIOFOEZPSUIVLI-FYZYNONXSA-N. The full InChI is InChI=1S/C19H18ClF2N5O4.H2S/c1-19(28,10-26-8-16(27(29)30)24-18(26)20)9-25-5-4-14-15(7-25)31-17(23-14)11-2-3-12(21)13(22)6-11;/h2-3,6,8,28H,4-5,7,9-10H2,1H3;1H2/t19-;/m0./s1.
What are the key properties of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane?
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane has a molecular weight of 487.92 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane is sourced from PubChem (CID 158709656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).