5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H16BrFN2O4S — CID 155103602

IUPAC5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC=CCc1c(Br)cc(OCc2ccccc2)c(N2CC(=O)NS2(=O)=O)c1F
InChIInChI=1S/C18H16BrFN2O4S/c1-2-6-13-14(19)9-15(26-11-12-7-4-3-5-8-12)18(17(13)20)22-10-16(23)21-27(22,24)25/h2-5,7-9H,1,6,10-11H2,(H,21,23)
InChIKeyGSIUZFIEKKPCRP-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.08
Rot. Bonds6

About 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103602) has the molecular formula C18H16BrFN2O4S and a molecular weight of 455.31 g/mol. Its IUPAC name is 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103602
Molecular FormulaC18H16BrFN2O4S
Molecular Weight455.31 g/mol
Exact Mass454.00
IUPAC Name5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC=CCc1c(Br)cc(OCc2ccccc2)c(N2CC(=O)NS2(=O)=O)c1F
InChIInChI=1S/C18H16BrFN2O4S/c1-2-6-13-14(19)9-15(26-11-12-7-4-3-5-8-12)18(17(13)20)22-10-16(23)21-27(22,24)25/h2-5,7-9H,1,6,10-11H2,(H,21,23)
InChIKeyGSIUZFIEKKPCRP-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169225246
5-(7-amino-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103623
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
5-(4-ethenyl-2-phenylmethoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68838161
N-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pentanamide
CID 162720197
5-[1-fluoro-7-hydroxy-7-(nitromethyl)-3-phenylmethoxy-6,8-dihydro-5H-naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756739
5-[1-fluoro-3-phenylmethoxy-7-(1,2,3,6-tetrahydropyridin-4-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764370
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352
tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 155618368
5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid
CID 155103600
6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 156507761

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103602) is 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is C=CCc1c(Br)cc(OCc2ccccc2)c(N2CC(=O)NS2(=O)=O)c1F.
What is the InChIKey of 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is GSIUZFIEKKPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O4S/c1-2-6-13-14(19)9-15(26-11-12-7-4-3-5-8-12)18(17(13)20)22-10-16(23)21-27(22,24)25/h2-5,7-9H,1,6,10-11H2,(H,21,23).
What are the key properties of 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 455.31 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).