2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane

C19H19F2N5O4S — CID 158786491

IUPAC2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane
SMILESC[C@]1(CN2CCc3nc(-c4ccc(F)c(F)c4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1.S
InChIInChI=1S/C19H17F2N5O4.H2S/c1-19(10-25-8-16(26(27)28)23-18(25)30-19)9-24-5-4-14-15(7-24)29-17(22-14)11-2-3-12(20)13(21)6-11;/h2-3,6,8H,4-5,7,9-10H2,1H3;1H2/t19-;/m0./s1
InChIKeyIRTDYKIWFUEVQM-FYZYNONXSA-N
MW451.46 g/mol
LogP3.05
Rot. Bonds4

About 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane

2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane (PubChem CID 158786491) has the molecular formula C19H19F2N5O4S and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane
PubChem CID158786491
Molecular FormulaC19H19F2N5O4S
Molecular Weight451.46 g/mol
Exact Mass451.11
IUPAC Name2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane
SMILESC[C@]1(CN2CCc3nc(-c4ccc(F)c(F)c4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1.S
InChIInChI=1S/C19H17F2N5O4.H2S/c1-19(10-25-8-16(26(27)28)23-18(25)30-19)9-24-5-4-14-15(7-24)29-17(22-14)11-2-3-12(20)13(21)6-11;/h2-3,6,8H,4-5,7,9-10H2,1H3;1H2/t19-;/m0./s1
InChIKeyIRTDYKIWFUEVQM-FYZYNONXSA-N
XLogP3.05
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
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 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane (CID 158786491) is 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane is C[C@]1(CN2CCc3nc(-c4ccc(F)c(F)c4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1.S.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane?
The InChIKey is IRTDYKIWFUEVQM-FYZYNONXSA-N. The full InChI is InChI=1S/C19H17F2N5O4.H2S/c1-19(10-25-8-16(26(27)28)23-18(25)30-19)9-24-5-4-14-15(7-24)29-17(22-14)11-2-3-12(20)13(21)6-11;/h2-3,6,8H,4-5,7,9-10H2,1H3;1H2/t19-;/m0./s1.
What are the key properties of 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane?
2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane has a molecular weight of 451.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane is sourced from PubChem (CID 158786491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).