3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate

C16H14NO5S- — CID 2011222

IUPAC3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESC=CCOc1ccc(/C=C2/SC(=O)N(CCC(=O)[O-])C2=O)cc1
InChIInChI=1S/C16H15NO5S/c1-2-9-22-12-5-3-11(4-6-12)10-13-15(20)17(16(21)23-13)8-7-14(18)19/h2-6,10H,1,7-9H2,(H,18,19)/p-1/b13-10+
InChIKeyURJUWZQVWLZVRG-JLHYYAGUSA-M
MW332.36 g/mol
LogP1.43
Rot. Bonds7

About 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate

3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2011222) has the molecular formula C16H14NO5S- and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
PubChem CID2011222
Molecular FormulaC16H14NO5S-
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESC=CCOc1ccc(/C=C2/SC(=O)N(CCC(=O)[O-])C2=O)cc1
InChIInChI=1S/C16H15NO5S/c1-2-9-22-12-5-3-11(4-6-12)10-13-15(20)17(16(21)23-13)8-7-14(18)19/h2-6,10H,1,7-9H2,(H,18,19)/p-1/b13-10+
InChIKeyURJUWZQVWLZVRG-JLHYYAGUSA-M
XLogP1.43
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4515584
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6490530
tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 17046998
(5E)-3-benzyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2217499
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2719957
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2912574
N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126236033
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2385360
2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 154038060
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6981649

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate (CID 2011222) is 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate is C=CCOc1ccc(/C=C2/SC(=O)N(CCC(=O)[O-])C2=O)cc1.
What is the InChIKey of 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is URJUWZQVWLZVRG-JLHYYAGUSA-M. The full InChI is InChI=1S/C16H15NO5S/c1-2-9-22-12-5-3-11(4-6-12)10-13-15(20)17(16(21)23-13)8-7-14(18)19/h2-6,10H,1,7-9H2,(H,18,19)/p-1/b13-10+.
What are the key properties of 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 332.36 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2011222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).