(5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C16H19N2O2S+ — CID 2243744

IUPAC(5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1C[NH+]1CCCCC1
InChIInChI=1S/C16H18N2O2S/c19-15-14(11-13-7-3-1-4-8-13)21-16(20)18(15)12-17-9-5-2-6-10-17/h1,3-4,7-8,11H,2,5-6,9-10,12H2/p+1/b14-11-
InChIKeyJJJVVECCJQYOGA-KAMYIIQDSA-O
MW303.41 g/mol
LogP1.75
Rot. Bonds3

About (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 2243744) has the molecular formula C16H19N2O2S+ and a molecular weight of 303.41 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID2243744
Molecular FormulaC16H19N2O2S+
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name(5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1C[NH+]1CCCCC1
InChIInChI=1S/C16H18N2O2S/c19-15-14(11-13-7-3-1-4-8-13)21-16(20)18(15)12-17-9-5-2-6-10-17/h1,3-4,7-8,11H,2,5-6,9-10,12H2/p+1/b14-11-
InChIKeyJJJVVECCJQYOGA-KAMYIIQDSA-O
XLogP1.75
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium
CID 3596061
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231
5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4085356
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126140496
(5Z)-5-benzylidene-3-[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2331027
5-benzylidene-3-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1206204
(5E)-5-benzylidene-3-(1,3-dioxoisoindol-2-yl)-1,3-thiazolidine-2,4-dione
CID 26790172
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 2243744) is (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccccc2)C(=O)N1C[NH+]1CCCCC1.
What is the InChIKey of (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is JJJVVECCJQYOGA-KAMYIIQDSA-O. The full InChI is InChI=1S/C16H18N2O2S/c19-15-14(11-13-7-3-1-4-8-13)21-16(20)18(15)12-17-9-5-2-6-10-17/h1,3-4,7-8,11H,2,5-6,9-10,12H2/p+1/b14-11-.
What are the key properties of (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 303.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2243744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).