(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C22H28N2O4S — CID 126363430

IUPAC(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O
InChIInChI=1S/C22H28N2O4S/c1-4-16(3)28-18-8-6-5-7-17(18)13-19-21(26)24(22(27)29-19)14-20(25)23-11-9-15(2)10-12-23/h5-8,13,15-16H,4,9-12,14H2,1-3H3/b19-13+/t16-/m1/s1
InChIKeyKZMJIGHASYYDLK-CXDFQFJYSA-N
MW416.54 g/mol
LogP4.16
Rot. Bonds6

About (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126363430) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126363430
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O
InChIInChI=1S/C22H28N2O4S/c1-4-16(3)28-18-8-6-5-7-17(18)13-19-21(26)24(22(27)29-19)14-20(25)23-11-9-15(2)10-12-23/h5-8,13,15-16H,4,9-12,14H2,1-3H3/b19-13+/t16-/m1/s1
InChIKeyKZMJIGHASYYDLK-CXDFQFJYSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.16
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'}

Analyze (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
(5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663603
N-(2-bromophenyl)-2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126336747
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126356427
N-(4-bromophenyl)-2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157244
2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126182390
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124642276
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 40977242
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663566
2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163998

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126363430) is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O.
What is the InChIKey of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KZMJIGHASYYDLK-CXDFQFJYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-16(3)28-18-8-6-5-7-17(18)13-19-21(26)24(22(27)29-19)14-20(25)23-11-9-15(2)10-12-23/h5-8,13,15-16H,4,9-12,14H2,1-3H3/b19-13+/t16-/m1/s1.
What are the key properties of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 416.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126363430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).