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

C18H19ClN2O6S — CID 124665733

IUPAC(5E)-5-[(3-chloro-4,5-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(Cl)c1OC
InChIInChI=1S/C18H19ClN2O6S/c1-25-13-8-11(7-12(19)16(13)26-2)9-14-17(23)21(18(24)28-14)10-15(22)20-3-5-27-6-4-20/h7-9H,3-6,10H2,1-2H3/b14-9+
InChIKeySAXNAPOUBSLBAP-NTEUORMPSA-N
MW426.88 g/mol
LogP2.25
Rot. Bonds5

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

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124665733) has the molecular formula C18H19ClN2O6S and a molecular weight of 426.88 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124665733
Molecular FormulaC18H19ClN2O6S
Molecular Weight426.88 g/mol
Exact Mass426.07
IUPAC Name(5E)-5-[(3-chloro-4,5-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(Cl)c1OC
InChIInChI=1S/C18H19ClN2O6S/c1-25-13-8-11(7-12(19)16(13)26-2)9-14-17(23)21(18(24)28-14)10-15(22)20-3-5-27-6-4-20/h7-9H,3-6,10H2,1-2H3/b14-9+
InChIKeySAXNAPOUBSLBAP-NTEUORMPSA-N
XLogP2.25
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(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-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-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124654463
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665693
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 2912315
(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
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664029
(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126383193
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126021035
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126129190
(5E)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126155036

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 124665733) is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4,5-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(Cl)c1OC.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is SAXNAPOUBSLBAP-NTEUORMPSA-N. The full InChI is InChI=1S/C18H19ClN2O6S/c1-25-13-8-11(7-12(19)16(13)26-2)9-14-17(23)21(18(24)28-14)10-15(22)20-3-5-27-6-4-20/h7-9H,3-6,10H2,1-2H3/b14-9+.
What are the key properties of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 426.88 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).