(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C17H20N2O2S2 — CID 2256984

IUPAC(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCSc1ccc(/C=C2\SC(=O)N(CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C17H20N2O2S2/c1-22-14-7-5-13(6-8-14)11-15-16(20)19(17(21)23-15)12-18-9-3-2-4-10-18/h5-8,11H,2-4,9-10,12H2,1H3/b15-11-
InChIKeyIKCUGBWEQJRURS-PTNGSMBKSA-N
MW348.49 g/mol
LogP3.89
Rot. Bonds4

About (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 2256984) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID2256984
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCSc1ccc(/C=C2\SC(=O)N(CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C17H20N2O2S2/c1-22-14-7-5-13(6-8-14)11-15-16(20)19(17(21)23-15)12-18-9-3-2-4-10-18/h5-8,11H,2-4,9-10,12H2,1H3/b15-11-
InChIKeyIKCUGBWEQJRURS-PTNGSMBKSA-N
XLogP3.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75345968
3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1308336
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
(5E)-5-[(3-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1369412
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1352786
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 2635846
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1254954
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
(5Z)-3-[(dipropylamino)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2262829
(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-3-(pyrrolidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202035

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 2256984) is (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CSc1ccc(/C=C2\SC(=O)N(CN3CCCCC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is IKCUGBWEQJRURS-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-22-14-7-5-13(6-8-14)11-15-16(20)19(17(21)23-15)12-18-9-3-2-4-10-18/h5-8,11H,2-4,9-10,12H2,1H3/b15-11-.
What are the key properties of (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 348.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2256984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).