(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

C18H13NO5S — CID 126230258

IUPAC(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O)c1ccccc1
InChIInChI=1S/C18H13NO5S/c20-13-7-6-11(8-14(13)21)9-16-17(23)19(18(24)25-16)10-15(22)12-4-2-1-3-5-12/h1-9,20-21H,10H2/b16-9+
InChIKeyIRUPSPHFUSQAON-CXUHLZMHSA-N
MW355.37 g/mol
LogP3.02
Rot. Bonds4

About (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126230258) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
PubChem CID126230258
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O)c1ccccc1
InChIInChI=1S/C18H13NO5S/c20-13-7-6-11(8-14(13)21)9-16-17(23)19(18(24)25-16)10-15(22)12-4-2-1-3-5-12/h1-9,20-21H,10H2/b16-9+
InChIKeyIRUPSPHFUSQAON-CXUHLZMHSA-N
XLogP3.02
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233370
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
(5E)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10071546
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 1334389
3-phenacyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4005889
(5E)-5-[(3-fluorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10251395
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 2910981
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230945
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4976143

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126230258) is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O)c1ccccc1.
What is the InChIKey of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IRUPSPHFUSQAON-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-13-7-6-11(8-14(13)21)9-16-17(23)19(18(24)25-16)10-15(22)12-4-2-1-3-5-12/h1-9,20-21H,10H2/b16-9+.
What are the key properties of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 355.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126230258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).