(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C18H20N2O7S — CID 124654463

IUPAC(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1O
InChIInChI=1S/C18H20N2O7S/c1-25-12-7-11(8-13(26-2)16(12)22)9-14-17(23)20(18(24)28-14)10-15(21)19-3-5-27-6-4-19/h7-9,22H,3-6,10H2,1-2H3/b14-9+
InChIKeyMQABRIZIKHRQRM-NTEUORMPSA-N
MW408.43 g/mol
LogP1.30
Rot. Bonds5

About (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124654463) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124654463
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1O
InChIInChI=1S/C18H20N2O7S/c1-25-12-7-11(8-13(26-2)16(12)22)9-14-17(23)20(18(24)28-14)10-15(21)19-3-5-27-6-4-19/h7-9,22H,3-6,10H2,1-2H3/b14-9+
InChIKeyMQABRIZIKHRQRM-NTEUORMPSA-N
XLogP1.30
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 2912315
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665733
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665693
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665832
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664145
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665855
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126136070
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 2940284
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664029
(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665828
(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665831
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124663955

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 124654463) is (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1O.
What is the InChIKey of (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is MQABRIZIKHRQRM-NTEUORMPSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-25-12-7-11(8-13(26-2)16(12)22)9-14-17(23)20(18(24)28-14)10-15(21)19-3-5-27-6-4-19/h7-9,22H,3-6,10H2,1-2H3/b14-9+.
What are the key properties of (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 408.43 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124654463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).