[(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate

C20H20FNO5S2 — CID 51359635

IUPAC[(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate
SMILESC=CCN1C[C@H](COC(=O)CSc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C20H20FNO5S2/c1-2-11-22-12-15(13-26-19(23)14-28-16-7-4-3-5-8-16)27-18-10-6-9-17(21)20(18)29(22,24)25/h2-10,15H,1,11-14H2/t15-/m1/s1
InChIKeyJIDUUXVALHENNF-OAHLLOKOSA-N
MW437.51 g/mol
LogP3.10
Rot. Bonds7

About [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate

[(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate (PubChem CID 51359635) has the molecular formula C20H20FNO5S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate
PubChem CID51359635
Molecular FormulaC20H20FNO5S2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name[(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate
SMILESC=CCN1C[C@H](COC(=O)CSc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C20H20FNO5S2/c1-2-11-22-12-15(13-26-19(23)14-28-16-7-4-3-5-8-16)27-18-10-6-9-17(21)20(18)29(22,24)25/h2-10,15H,1,11-14H2/t15-/m1/s1
InChIKeyJIDUUXVALHENNF-OAHLLOKOSA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 45479929
CID 45479929
CID 45479918
CID 45479918
CID 51359624
CID 51359624
CID 60160183
CID 60160183
CID 75367745
CID 75367745
CID 51359551
CID 51359551
CID 55448611
CID 55448611
CID 75114891
CID 75114891
CID 75632462
CID 75632462
CID 162798106
CID 162798106
CID 27355012
CID 27355012
CID 55448464
CID 55448464

Frequently Asked Questions

What is the IUPAC name of [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate?
The IUPAC name of [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate (CID 51359635) is [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate.
What is the SMILES notation for [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate?
The canonical SMILES for [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate is C=CCN1C[C@H](COC(=O)CSc2ccccc2)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate?
The InChIKey is JIDUUXVALHENNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20FNO5S2/c1-2-11-22-12-15(13-26-19(23)14-28-16-7-4-3-5-8-16)27-18-10-6-9-17(21)20(18)29(22,24)25/h2-10,15H,1,11-14H2/t15-/m1/s1.
What are the key properties of [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate?
[(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate has a molecular weight of 437.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methyl 2-phenylsulfanylacetate is sourced from PubChem (CID 51359635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).