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

C20H20FNO5S2 — CID 75632462

IUPAC(9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate
SMILESC=CCN1CC(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
InChIKeyJIDUUXVALHENNF-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.10
Rot. Bonds7

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

(9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate (PubChem CID 75632462) has the molecular formula C20H20FNO5S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is (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(9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate
PubChem CID75632462
Molecular FormulaC20H20FNO5S2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name(9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate
SMILESC=CCN1CC(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
InChIKeyJIDUUXVALHENNF-UHFFFAOYSA-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'}

Analyze (9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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 (9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate (CID 75632462) is (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 (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 (9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate is C=CCN1CC(COC(=O)CSc2ccccc2)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of (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-UHFFFAOYSA-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.
What are the key properties of (9-fluoro-1,1-dioxo-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl 2-phenylsulfanylacetate?
(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 (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 75632462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).