5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H18ClF3N2O3S — CID 75081093

IUPAC5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cc(C(F)(F)F)cc(Cl)c2N2CCC(CCO)CC2)S1
InChIInChI=1S/C18H18ClF3N2O3S/c19-13-9-12(18(20,21)22)7-11(8-14-16(26)23-17(27)28-14)15(13)24-4-1-10(2-5-24)3-6-25/h7-10,25H,1-6H2,(H,23,26,27)
InChIKeyRZBQYBODURYYCR-UHFFFAOYSA-N
MW434.87 g/mol
LogP4.28
Rot. Bonds4

About 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75081093) has the molecular formula C18H18ClF3N2O3S and a molecular weight of 434.87 g/mol. Its IUPAC name is 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75081093
Molecular FormulaC18H18ClF3N2O3S
Molecular Weight434.87 g/mol
Exact Mass434.07
IUPAC Name5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cc(C(F)(F)F)cc(Cl)c2N2CCC(CCO)CC2)S1
InChIInChI=1S/C18H18ClF3N2O3S/c19-13-9-12(18(20,21)22)7-11(8-14-16(26)23-17(27)28-14)15(13)24-4-1-10(2-5-24)3-6-25/h7-10,25H,1-6H2,(H,23,26,27)
InChIKeyRZBQYBODURYYCR-UHFFFAOYSA-N
XLogP4.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75081093) is 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2cc(C(F)(F)F)cc(Cl)c2N2CCC(CCO)CC2)S1.
What is the InChIKey of 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RZBQYBODURYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3S/c19-13-9-12(18(20,21)22)7-11(8-14-16(26)23-17(27)28-14)15(13)24-4-1-10(2-5-24)3-6-25/h7-10,25H,1-6H2,(H,23,26,27).
What are the key properties of 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75081093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).