1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one

C26H22FNOS — CID 71523697

IUPAC1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one
SMILESCSC1C(=O)N(c2ccc(F)cc2)C1(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C26H22FNOS/c1-30-24-25(29)28(23-14-12-22(27)13-15-23)26(24,18-16-20-8-4-2-5-9-20)19-17-21-10-6-3-7-11-21/h2-19,24H,1H3/b18-16+,19-17+
InChIKeyPPQVDCCUFVWPJZ-YWNVXTCZSA-N
MW415.53 g/mol
LogP6.07
Rot. Bonds6

About 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one

1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 71523697) has the molecular formula C26H22FNOS and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID71523697
Molecular FormulaC26H22FNOS
Molecular Weight415.53 g/mol
Exact Mass415.14
IUPAC Name1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one
SMILESCSC1C(=O)N(c2ccc(F)cc2)C1(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C26H22FNOS/c1-30-24-25(29)28(23-14-12-22(27)13-15-23)26(24,18-16-20-8-4-2-5-9-20)19-17-21-10-6-3-7-11-21/h2-19,24H,1H3/b18-16+,19-17+
InChIKeyPPQVDCCUFVWPJZ-YWNVXTCZSA-N
XLogP6.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one (CID 71523697) is 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one is CSC1C(=O)N(c2ccc(F)cc2)C1(/C=C/c1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is PPQVDCCUFVWPJZ-YWNVXTCZSA-N. The full InChI is InChI=1S/C26H22FNOS/c1-30-24-25(29)28(23-14-12-22(27)13-15-23)26(24,18-16-20-8-4-2-5-9-20)19-17-21-10-6-3-7-11-21/h2-19,24H,1H3/b18-16+,19-17+.
What are the key properties of 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 415.53 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 71523697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).