(2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

C24H24F3NO2S — CID 88633587

IUPAC(2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESCOc1ccc(C(=C\C(=O)N2CCSCC2)/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H24F3NO2S/c1-17-15-19(7-10-22(17)30-2)20(16-23(29)28-11-13-31-14-12-28)6-3-18-4-8-21(9-5-18)24(25,26)27/h3-10,15-16H,11-14H2,1-2H3/b6-3+,20-16-
InChIKeyASJLIDXTJQUIOS-HNLXZMQRSA-N
MW447.52 g/mol
LogP5.69
Rot. Bonds5

About (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

(2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (PubChem CID 88633587) has the molecular formula C24H24F3NO2S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
PubChem CID88633587
Molecular FormulaC24H24F3NO2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name(2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESCOc1ccc(C(=C\C(=O)N2CCSCC2)/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H24F3NO2S/c1-17-15-19(7-10-22(17)30-2)20(16-23(29)28-11-13-31-14-12-28)6-3-18-4-8-21(9-5-18)24(25,26)27/h3-10,15-16H,11-14H2,1-2H3/b6-3+,20-16-
InChIKeyASJLIDXTJQUIOS-HNLXZMQRSA-N
XLogP5.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The IUPAC name of (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (CID 88633587) is (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is COc1ccc(C(=C\C(=O)N2CCSCC2)/C=C/c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The InChIKey is ASJLIDXTJQUIOS-HNLXZMQRSA-N. The full InChI is InChI=1S/C24H24F3NO2S/c1-17-15-19(7-10-22(17)30-2)20(16-23(29)28-11-13-31-14-12-28)6-3-18-4-8-21(9-5-18)24(25,26)27/h3-10,15-16H,11-14H2,1-2H3/b6-3+,20-16-.
What are the key properties of (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
(2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one has a molecular weight of 447.52 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 88633587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).