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

C24H24F3NOS — CID 88633586

IUPAC(2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESCc1ccc(C(=C\C(=O)N2CCSCC2)/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H24F3NOS/c1-17-3-7-20(15-18(17)2)21(16-23(29)28-11-13-30-14-12-28)8-4-19-5-9-22(10-6-19)24(25,26)27/h3-10,15-16H,11-14H2,1-2H3/b8-4+,21-16-
InChIKeyDIMBXKJKCPQTIO-KJLONQJASA-N
MW431.52 g/mol
LogP5.99
Rot. Bonds4

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

(2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (PubChem CID 88633586) has the molecular formula C24H24F3NOS and a molecular weight of 431.52 g/mol. Its IUPAC name is (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
PubChem CID88633586
Molecular FormulaC24H24F3NOS
Molecular Weight431.52 g/mol
Exact Mass431.15
IUPAC Name(2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESCc1ccc(C(=C\C(=O)N2CCSCC2)/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H24F3NOS/c1-17-3-7-20(15-18(17)2)21(16-23(29)28-11-13-30-14-12-28)8-4-19-5-9-22(10-6-19)24(25,26)27/h3-10,15-16H,11-14H2,1-2H3/b8-4+,21-16-
InChIKeyDIMBXKJKCPQTIO-KJLONQJASA-N
XLogP5.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The IUPAC name of (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (CID 88633586) is (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is Cc1ccc(C(=C\C(=O)N2CCSCC2)/C=C/c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The InChIKey is DIMBXKJKCPQTIO-KJLONQJASA-N. The full InChI is InChI=1S/C24H24F3NOS/c1-17-3-7-20(15-18(17)2)21(16-23(29)28-11-13-30-14-12-28)8-4-19-5-9-22(10-6-19)24(25,26)27/h3-10,15-16H,11-14H2,1-2H3/b8-4+,21-16-.
What are the key properties of (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
(2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one has a molecular weight of 431.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 88633586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).