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

C17H20Cl2N4O3S — CID 87386794

IUPAC(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCC(=O)N1CCN(c2c(Cl)cccc2/C=C2/SC(=O)NC2=O)CC1
InChIInChI=1S/C17H19ClN4O3S.ClH/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);1H/b13-10+;
InChIKeyQUGQEZGMNZJSJC-RSGUCCNWSA-N
MW431.35 g/mol
LogP2.08
Rot. Bonds4

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

(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 87386794) has the molecular formula C17H20Cl2N4O3S and a molecular weight of 431.35 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID87386794
Molecular FormulaC17H20Cl2N4O3S
Molecular Weight431.35 g/mol
Exact Mass430.06
IUPAC Name(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCC(=O)N1CCN(c2c(Cl)cccc2/C=C2/SC(=O)NC2=O)CC1
InChIInChI=1S/C17H19ClN4O3S.ClH/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);1H/b13-10+;
InChIKeyQUGQEZGMNZJSJC-RSGUCCNWSA-N
XLogP2.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.08
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

5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782216
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
(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 87386056
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386998
(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 (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 87386794) is (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.NCCC(=O)N1CCN(c2c(Cl)cccc2/C=C2/SC(=O)NC2=O)CC1.
What is the InChIKey of (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is QUGQEZGMNZJSJC-RSGUCCNWSA-N. The full InChI is InChI=1S/C17H19ClN4O3S.ClH/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);1H/b13-10+;.
What are the key properties of (5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 431.35 g/mol, XLogP of 2.08, 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]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 87386794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).