(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C21H26N2O5S — CID 126214735

IUPAC(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-13-9-16(27-3)17(28-4)10-15(13)11-18-20(25)23(21(26)29-18)12-19(24)22-8-6-5-7-14(22)2/h9-11,14H,5-8,12H2,1-4H3/b18-11-/t14-/m0/s1
InChIKeyCEAWMETVNGHXGI-DZBQEORWSA-N
MW418.52 g/mol
LogP3.45
Rot. Bonds5

About (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126214735) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126214735
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-13-9-16(27-3)17(28-4)10-15(13)11-18-20(25)23(21(26)29-18)12-19(24)22-8-6-5-7-14(22)2/h9-11,14H,5-8,12H2,1-4H3/b18-11-/t14-/m0/s1
InChIKeyCEAWMETVNGHXGI-DZBQEORWSA-N
XLogP3.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126214738
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216076
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218992
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218994
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215798
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215676
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216294
(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126222757
5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3915488
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126209292
2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3637594
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4553977

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126214735) is (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CEAWMETVNGHXGI-DZBQEORWSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13-9-16(27-3)17(28-4)10-15(13)11-18-20(25)23(21(26)29-18)12-19(24)22-8-6-5-7-14(22)2/h9-11,14H,5-8,12H2,1-4H3/b18-11-/t14-/m0/s1.
What are the key properties of (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 418.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126214735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).