(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H19F3N4O3S — CID 87386998

IUPAC(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2/C=C2/SC(=O)NC2=O)CC1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)12-1-2-13(11(9-12)10-14-16(27)23-17(28)29-14)24-5-7-25(8-6-24)15(26)3-4-22/h1-2,9-10H,3-8,22H2,(H,23,27,28)/b14-10+
InChIKeyICWUIWMORCNFBC-GXDHUFHOSA-N
MW428.44 g/mol
LogP2.03
Rot. Bonds4

About (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87386998) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87386998
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2/C=C2/SC(=O)NC2=O)CC1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)12-1-2-13(11(9-12)10-14-16(27)23-17(28)29-14)24-5-7-25(8-6-24)15(26)3-4-22/h1-2,9-10H,3-8,22H2,(H,23,27,28)/b14-10+
InChIKeyICWUIWMORCNFBC-GXDHUFHOSA-N
XLogP2.03
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 76782378
5-[[2-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069519
5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069406
(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 87386056
5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782216
(5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262513
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 87386794
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate
CID 91336761
5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782233
tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate
CID 58423119
(5Z)-5-[(2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 89110146

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87386998) is (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is NCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2/C=C2/SC(=O)NC2=O)CC1.
What is the InChIKey of (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ICWUIWMORCNFBC-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c19-18(20,21)12-1-2-13(11(9-12)10-14-16(27)23-17(28)29-14)24-5-7-25(8-6-24)15(26)3-4-22/h1-2,9-10H,3-8,22H2,(H,23,27,28)/b14-10+.
What are the key properties of (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87386998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).