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

C17H20N2O3S — CID 1352786

IUPAC(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2/SC(=O)N(CN3CCCCC3)C2=O)c1
InChIInChI=1S/C17H20N2O3S/c1-22-14-7-5-6-13(10-14)11-15-16(20)19(17(21)23-15)12-18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9,12H2,1H3/b15-11+
InChIKeyKVZUNBPAVQZTCB-RVDMUPIBSA-N
MW332.43 g/mol
LogP3.17
Rot. Bonds4

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

(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 1352786) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID1352786
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2/SC(=O)N(CN3CCCCC3)C2=O)c1
InChIInChI=1S/C17H20N2O3S/c1-22-14-7-5-6-13(10-14)11-15-16(20)19(17(21)23-15)12-18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9,12H2,1H3/b15-11+
InChIKeyKVZUNBPAVQZTCB-RVDMUPIBSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1369412
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1254954
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18529066
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2256984
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 98207840
(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6161077
(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6161078
(5E)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-(piperidin-1-ylmethylimino)-1,3-thiazolidin-4-one
CID 6991386
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 16627060
3-(2-aminoethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 75973852

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 1352786) is (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2/SC(=O)N(CN3CCCCC3)C2=O)c1.
What is the InChIKey of (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is KVZUNBPAVQZTCB-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-14-7-5-6-13(10-14)11-15-16(20)19(17(21)23-15)12-18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9,12H2,1H3/b15-11+.
What are the key properties of (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 332.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1352786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).