(5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H13NO4S — CID 71461947

IUPAC(5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)S1
InChIInChI=1S/C19H13NO4S/c21-15-8-6-14(7-9-15)16(22)10-5-12-1-3-13(4-2-12)11-17-18(23)20-19(24)25-17/h1-11,21H,(H,20,23,24)/b10-5+,17-11-
InChIKeyVFSOLERTOZBNNJ-JRVPMJJVSA-N
MW351.38 g/mol
LogP3.61
Rot. Bonds4

About (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71461947) has the molecular formula C19H13NO4S and a molecular weight of 351.38 g/mol. Its IUPAC name is (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71461947
Molecular FormulaC19H13NO4S
Molecular Weight351.38 g/mol
Exact Mass351.06
IUPAC Name(5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)S1
InChIInChI=1S/C19H13NO4S/c21-15-8-6-14(7-9-15)16(22)10-5-12-1-3-13(4-2-12)11-17-18(23)20-19(24)25-17/h1-11,21H,(H,20,23,24)/b10-5+,17-11-
InChIKeyVFSOLERTOZBNNJ-JRVPMJJVSA-N
XLogP3.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71461947) is (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VFSOLERTOZBNNJ-JRVPMJJVSA-N. The full InChI is InChI=1S/C19H13NO4S/c21-15-8-6-14(7-9-15)16(22)10-5-12-1-3-13(4-2-12)11-17-18(23)20-19(24)25-17/h1-11,21H,(H,20,23,24)/b10-5+,17-11-.
What are the key properties of (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71461947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).