5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C26H28N4O4S — CID 2930007

IUPAC5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccc(N3CCOCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H28N4O4S/c31-24(29-12-10-27(11-13-29)21-4-2-1-3-5-21)19-30-25(32)23(35-26(30)33)18-20-6-8-22(9-7-20)28-14-16-34-17-15-28/h1-9,18H,10-17,19H2
InChIKeyAQTAVZBCCFNJLS-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.91
Rot. Bonds5

About 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2930007) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID2930007
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccc(N3CCOCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H28N4O4S/c31-24(29-12-10-27(11-13-29)21-4-2-1-3-5-21)19-30-25(32)23(35-26(30)33)18-20-6-8-22(9-7-20)28-14-16-34-17-15-28/h1-9,18H,10-17,19H2
InChIKeyAQTAVZBCCFNJLS-UHFFFAOYSA-N
XLogP2.91
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201159
4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1232215
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6370938
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1312108
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126204016
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1491003
(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6509649
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015407
2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126168728
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664144
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126279611
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1233616

Frequently Asked Questions

What is the IUPAC name of 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 2930007) is 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccc(N3CCOCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AQTAVZBCCFNJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c31-24(29-12-10-27(11-13-29)21-4-2-1-3-5-21)19-30-25(32)23(35-26(30)33)18-20-6-8-22(9-7-20)28-14-16-34-17-15-28/h1-9,18H,10-17,19H2.
What are the key properties of 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 492.60 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2930007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).