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

C19H20F3NO3S — CID 24827644

IUPAC(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1
InChIInChI=1S/C19H20F3NO3S/c1-18(7-3-2-4-8-18)11-23-16(25)15(27-17(23)26)10-12-5-6-14(24)13(9-12)19(20,21)22/h5-6,9-10,24H,2-4,7-8,11H2,1H3/b15-10-
InChIKeyMADFJWDIMPOGOZ-GDNBJRDFSA-N
MW399.43 g/mol
LogP5.42
Rot. Bonds3

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

(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 24827644) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID24827644
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1
InChIInChI=1S/C19H20F3NO3S/c1-18(7-3-2-4-8-18)11-23-16(25)15(27-17(23)26)10-12-5-6-14(24)13(9-12)19(20,21)22/h5-6,9-10,24H,2-4,7-8,11H2,1H3/b15-10-
InChIKeyMADFJWDIMPOGOZ-GDNBJRDFSA-N
XLogP5.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.42
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-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione (CID 24827644) is (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione is CC1(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1.
What is the InChIKey of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MADFJWDIMPOGOZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-18(7-3-2-4-8-18)11-23-16(25)15(27-17(23)26)10-12-5-6-14(24)13(9-12)19(20,21)22/h5-6,9-10,24H,2-4,7-8,11H2,1H3/b15-10-.
What are the key properties of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.43 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 24827644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).