(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H24ClF2N3O3S — CID 89110198

IUPAC(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1cc(Cl)c(N2CCC(N3CCOCC3)CC2)c(/C=C2\SC(=O)NC2=O)c1
InChIInChI=1S/C21H24ClF2N3O3S/c1-21(23,24)14-10-13(11-17-19(28)25-20(29)31-17)18(16(22)12-14)27-4-2-15(3-5-27)26-6-8-30-9-7-26/h10-12,15H,2-9H2,1H3,(H,25,28,29)/b17-11-
InChIKeyYMTSDGICXNNHCD-BOPFTXTBSA-N
MW471.96 g/mol
LogP4.08
Rot. Bonds4

About (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89110198) has the molecular formula C21H24ClF2N3O3S and a molecular weight of 471.96 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89110198
Molecular FormulaC21H24ClF2N3O3S
Molecular Weight471.96 g/mol
Exact Mass471.12
IUPAC Name(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1cc(Cl)c(N2CCC(N3CCOCC3)CC2)c(/C=C2\SC(=O)NC2=O)c1
InChIInChI=1S/C21H24ClF2N3O3S/c1-21(23,24)14-10-13(11-17-19(28)25-20(29)31-17)18(16(22)12-14)27-4-2-15(3-5-27)26-6-8-30-9-7-26/h10-12,15H,2-9H2,1H3,(H,25,28,29)/b17-11-
InChIKeyYMTSDGICXNNHCD-BOPFTXTBSA-N
XLogP4.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89110198) is (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1cc(Cl)c(N2CCC(N3CCOCC3)CC2)c(/C=C2\SC(=O)NC2=O)c1.
What is the InChIKey of (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YMTSDGICXNNHCD-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3S/c1-21(23,24)14-10-13(11-17-19(28)25-20(29)31-17)18(16(22)12-14)27-4-2-15(3-5-27)26-6-8-30-9-7-26/h10-12,15H,2-9H2,1H3,(H,25,28,29)/b17-11-.
What are the key properties of (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.96 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89110198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).