4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol

C23H22FNO4S — CID 143298928

IUPAC4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol
SMILESO=S1(=O)C(CCCc2ccc(F)cc2)C(c2ccc(O)cc2O)N1c1ccccc1
InChIInChI=1S/C23H22FNO4S/c24-17-11-9-16(10-12-17)5-4-8-22-23(20-14-13-19(26)15-21(20)27)25(30(22,28)29)18-6-2-1-3-7-18/h1-3,6-7,9-15,22-23,26-27H,4-5,8H2
InChIKeyXEWQJZJCYFLXJN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.52
Rot. Bonds6

About 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol

4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol (PubChem CID 143298928) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol
PubChem CID143298928
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol
SMILESO=S1(=O)C(CCCc2ccc(F)cc2)C(c2ccc(O)cc2O)N1c1ccccc1
InChIInChI=1S/C23H22FNO4S/c24-17-11-9-16(10-12-17)5-4-8-22-23(20-14-13-19(26)15-21(20)27)25(30(22,28)29)18-6-2-1-3-7-18/h1-3,6-7,9-15,22-23,26-27H,4-5,8H2
InChIKeyXEWQJZJCYFLXJN-UHFFFAOYSA-N
XLogP4.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol (CID 143298928) is 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol is O=S1(=O)C(CCCc2ccc(F)cc2)C(c2ccc(O)cc2O)N1c1ccccc1.
What is the InChIKey of 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol?
The InChIKey is XEWQJZJCYFLXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c24-17-11-9-16(10-12-17)5-4-8-22-23(20-14-13-19(26)15-21(20)27)25(30(22,28)29)18-6-2-1-3-7-18/h1-3,6-7,9-15,22-23,26-27H,4-5,8H2.
What are the key properties of 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol?
4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol has a molecular weight of 427.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-fluorophenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]benzene-1,3-diol is sourced from PubChem (CID 143298928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).