5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H24ClF2N3O2S — CID 90863682

IUPAC5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1cc(Cl)c(N2CCN(C(C)(C)C)CC2)c(C=C2SC(=O)NC2=O)c1
InChIInChI=1S/C20H24ClF2N3O2S/c1-19(2,3)26-7-5-25(6-8-26)16-12(10-15-17(27)24-18(28)29-15)9-13(11-14(16)21)20(4,22)23/h9-11H,5-8H2,1-4H3,(H,24,27,28)
InChIKeyJXWVWGNIICMSFB-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.70
Rot. Bonds3

About 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 90863682) has the molecular formula C20H24ClF2N3O2S and a molecular weight of 443.95 g/mol. Its IUPAC name is 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID90863682
Molecular FormulaC20H24ClF2N3O2S
Molecular Weight443.95 g/mol
Exact Mass443.12
IUPAC Name5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1cc(Cl)c(N2CCN(C(C)(C)C)CC2)c(C=C2SC(=O)NC2=O)c1
InChIInChI=1S/C20H24ClF2N3O2S/c1-19(2,3)26-7-5-25(6-8-26)16-12(10-15-17(27)24-18(28)29-15)9-13(11-14(16)21)20(4,22)23/h9-11H,5-8H2,1-4H3,(H,24,27,28)
InChIKeyJXWVWGNIICMSFB-UHFFFAOYSA-N
XLogP4.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
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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Related Compounds

5-[[3-chloro-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081228
(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
5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782366
(5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58423131
(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44610259
5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081093
(5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44608517
5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 91131325
(5E)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262270
5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386560
5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327
5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782216

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 90863682) is 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1cc(Cl)c(N2CCN(C(C)(C)C)CC2)c(C=C2SC(=O)NC2=O)c1.
What is the InChIKey of 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JXWVWGNIICMSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N3O2S/c1-19(2,3)26-7-5-25(6-8-26)16-12(10-15-17(27)24-18(28)29-15)9-13(11-14(16)21)20(4,22)23/h9-11H,5-8H2,1-4H3,(H,24,27,28).
What are the key properties of 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.95 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90863682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).