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

C17H19ClN4O3S — CID 76782216

IUPAC5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCC(=O)N1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C17H19ClN4O3S/c18-12-3-1-2-11(10-13-16(24)20-17(25)26-13)15(12)22-8-6-21(7-9-22)14(23)4-5-19/h1-3,10H,4-9,19H2,(H,20,24,25)
InChIKeyHIZXJCSKHVLEFL-UHFFFAOYSA-N
MW394.88 g/mol
LogP1.66
Rot. Bonds4

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

5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76782216) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76782216
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCC(=O)N1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C17H19ClN4O3S/c18-12-3-1-2-11(10-13-16(24)20-17(25)26-13)15(12)22-8-6-21(7-9-22)14(23)4-5-19/h1-3,10H,4-9,19H2,(H,20,24,25)
InChIKeyHIZXJCSKHVLEFL-UHFFFAOYSA-N
XLogP1.66
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.66
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

(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 87386794
5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327
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
5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90763012
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386998
(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 87386056
(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609484
N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
CID 123313798
N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide
CID 44610100
tert-butyl N-[1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-hydroxypiperidin-3-yl]carbamate
CID 140567657
5-[(2-chlorophenyl)methylidene]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344833

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76782216) is 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is NCCC(=O)N1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)CC1.
What is the InChIKey of 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HIZXJCSKHVLEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c18-12-3-1-2-11(10-13-16(24)20-17(25)26-13)15(12)22-8-6-21(7-9-22)14(23)4-5-19/h1-3,10H,4-9,19H2,(H,20,24,25).
What are the key properties of 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 394.88 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76782216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).