tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate

C22H23FN2O6S — CID 90771056

IUPACtert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(F)c(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C22H23FN2O6S/c1-22(2,3)31-20(27)10-9-16-11-17(23)21(25-13-19(26)24-32(25,28)29)18(12-16)30-14-15-7-5-4-6-8-15/h4-13,24,26H,14H2,1-3H3
InChIKeyCLFSYJASTHXGRM-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate

tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate (PubChem CID 90771056) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate
PubChem CID90771056
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Nametert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(F)c(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C22H23FN2O6S/c1-22(2,3)31-20(27)10-9-16-11-17(23)21(25-13-19(26)24-32(25,28)29)18(12-16)30-14-15-7-5-4-6-8-15/h4-13,24,26H,14H2,1-3H3
InChIKeyCLFSYJASTHXGRM-UHFFFAOYSA-N
XLogP3.77
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
CID 91079553
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
CID 90961949
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 167442855
5-[5-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91556631
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
1-(2-hydroxyphenyl)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-one
CID 175537344
6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid
CID 91259492
5-[4-(furan-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91178523
tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
CID 172608152
tert-butyl 2-[2-[3-fluoro-5-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 169242234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate (CID 90771056) is tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cc(F)c(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate?
The InChIKey is CLFSYJASTHXGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-22(2,3)31-20(27)10-9-16-11-17(23)21(25-13-19(26)24-32(25,28)29)18(12-16)30-14-15-7-5-4-6-8-15/h4-13,24,26H,14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate?
tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 90771056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).