(5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H20F3NO3S — CID 46836956

IUPAC(5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCC3)cc2C(F)(F)F)S1
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)15-11-14(26-9-8-12-4-2-1-3-5-12)7-6-13(15)10-16-17(24)23-18(25)27-16/h6-7,10-12H,1-5,8-9H2,(H,23,24,25)/b16-10-
InChIKeyUYEFGAPETOSXJM-YBEGLDIGSA-N
MW399.43 g/mol
LogP5.38
Rot. Bonds5

About (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46836956) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46836956
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name(5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCC3)cc2C(F)(F)F)S1
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)15-11-14(26-9-8-12-4-2-1-3-5-12)7-6-13(15)10-16-17(24)23-18(25)27-16/h6-7,10-12H,1-5,8-9H2,(H,23,24,25)/b16-10-
InChIKeyUYEFGAPETOSXJM-YBEGLDIGSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46836956) is (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCC3)cc2C(F)(F)F)S1.
What is the InChIKey of (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UYEFGAPETOSXJM-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c20-19(21,22)15-11-14(26-9-8-12-4-2-1-3-5-12)7-6-13(15)10-16-17(24)23-18(25)27-16/h6-7,10-12H,1-5,8-9H2,(H,23,24,25)/b16-10-.
What are the key properties of (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.43 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46836956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).