(5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H20N2O5S — CID 11993432

IUPAC(5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)COCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-24-16(12-28-13-20(24)25)10-14-2-6-17(7-3-14)29-18-8-4-15(5-9-18)11-19-21(26)23-22(27)30-19/h2-9,11,16H,10,12-13H2,1H3,(H,23,26,27)/b19-11+
InChIKeyRZHATODFZNXUMJ-YBFXNURJSA-N
MW424.48 g/mol
LogP3.20
Rot. Bonds5

About (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11993432) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID11993432
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)COCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-24-16(12-28-13-20(24)25)10-14-2-6-17(7-3-14)29-18-8-4-15(5-9-18)11-19-21(26)23-22(27)30-19/h2-9,11,16H,10,12-13H2,1H3,(H,23,26,27)/b19-11+
InChIKeyRZHATODFZNXUMJ-YBFXNURJSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
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-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-2-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 12002269
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
CID 73175113
5-[[4-(4-ethylphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 141228477
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 59099662
methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 11190587
5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371
(5Z)-5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10334391
5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74403639
2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 12002465

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11993432) is (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN1C(=O)COCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RZHATODFZNXUMJ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-24-16(12-28-13-20(24)25)10-14-2-6-17(7-3-14)29-18-8-4-15(5-9-18)11-19-21(26)23-22(27)30-19/h2-9,11,16H,10,12-13H2,1H3,(H,23,26,27)/b19-11+.
What are the key properties of (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[4-[(4-methyl-5-oxomorpholin-3-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11993432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).