3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid

C20H22FNO5S2 — CID 56621956

IUPAC3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid
SMILESC=CCSC1CC(=O)N1C(C(=O)O)=C(Oc1ccc(F)cc1)SC(=O)C(C)(C)C
InChIInChI=1S/C20H22FNO5S2/c1-5-10-28-15-11-14(23)22(15)16(17(24)25)18(29-19(26)20(2,3)4)27-13-8-6-12(21)7-9-13/h5-9,15H,1,10-11H2,2-4H3,(H,24,25)
InChIKeySOTOJCYOCQILAW-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.24
Rot. Bonds8

About 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid

3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid (PubChem CID 56621956) has the molecular formula C20H22FNO5S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid
PubChem CID56621956
Molecular FormulaC20H22FNO5S2
Molecular Weight439.53 g/mol
Exact Mass439.09
IUPAC Name3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid
SMILESC=CCSC1CC(=O)N1C(C(=O)O)=C(Oc1ccc(F)cc1)SC(=O)C(C)(C)C
InChIInChI=1S/C20H22FNO5S2/c1-5-10-28-15-11-14(23)22(15)16(17(24)25)18(29-19(26)20(2,3)4)27-13-8-6-12(21)7-9-13/h5-9,15H,1,10-11H2,2-4H3,(H,24,25)
InChIKeySOTOJCYOCQILAW-UHFFFAOYSA-N
XLogP4.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid (CID 56621956) is 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid is C=CCSC1CC(=O)N1C(C(=O)O)=C(Oc1ccc(F)cc1)SC(=O)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid?
The InChIKey is SOTOJCYOCQILAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S2/c1-5-10-28-15-11-14(23)22(15)16(17(24)25)18(29-19(26)20(2,3)4)27-13-8-6-12(21)7-9-13/h5-9,15H,1,10-11H2,2-4H3,(H,24,25).
What are the key properties of 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid?
3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid has a molecular weight of 439.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 56621956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).