(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione

C17H21N2O5S+ — CID 6991650

IUPAC(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(C[NH+]3CCOCC3)C2=O)c(OC)c1
InChIInChI=1S/C17H20N2O5S/c1-22-13-4-3-12(14(10-13)23-2)9-15-16(20)19(17(21)25-15)11-18-5-7-24-8-6-18/h3-4,9-10H,5-8,11H2,1-2H3/p+1/b15-9-
InChIKeyGLGYHHQAKIXJLX-DHDCSXOGSA-O
MW365.43 g/mol
LogP0.61
Rot. Bonds5

About (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 6991650) has the molecular formula C17H21N2O5S+ and a molecular weight of 365.43 g/mol. Its IUPAC name is (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID6991650
Molecular FormulaC17H21N2O5S+
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(C[NH+]3CCOCC3)C2=O)c(OC)c1
InChIInChI=1S/C17H20N2O5S/c1-22-13-4-3-12(14(10-13)23-2)9-15-16(20)19(17(21)25-15)11-18-5-7-24-8-6-18/h3-4,9-10H,5-8,11H2,1-2H3/p+1/b15-9-
InChIKeyGLGYHHQAKIXJLX-DHDCSXOGSA-O
XLogP0.61
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.61
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

5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
(5Z)-5-benzylidene-3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2318333
3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 3896867
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(4-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 7046116
5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3588722
5-[(2,4-dimethoxyphenyl)methylidene]-3-[(4-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4686921
2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21215561
N-[4-[(Z)-[3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6529712
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
(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-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1204596
(5Z)-3-(3,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840878

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 6991650) is (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2\SC(=O)N(C[NH+]3CCOCC3)C2=O)c(OC)c1.
What is the InChIKey of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is GLGYHHQAKIXJLX-DHDCSXOGSA-O. The full InChI is InChI=1S/C17H20N2O5S/c1-22-13-4-3-12(14(10-13)23-2)9-15-16(20)19(17(21)25-15)11-18-5-7-24-8-6-18/h3-4,9-10H,5-8,11H2,1-2H3/p+1/b15-9-.
What are the key properties of (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 365.43 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6991650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).