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

C19H13NO5S — CID 71460231

IUPAC(5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cc(O)ccc3O)cc2)S1
InChIInChI=1S/C19H13NO5S/c21-13-6-8-16(23)14(10-13)15(22)7-5-11-1-3-12(4-2-11)9-17-18(24)20-19(25)26-17/h1-10,21,23H,(H,20,24,25)/b7-5+,17-9-
InChIKeySKPGNAWQNLXDLZ-GIADAODISA-N
MW367.38 g/mol
LogP3.32
Rot. Bonds4

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

(5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71460231) has the molecular formula C19H13NO5S and a molecular weight of 367.38 g/mol. Its IUPAC name is (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71460231
Molecular FormulaC19H13NO5S
Molecular Weight367.38 g/mol
Exact Mass367.05
IUPAC Name(5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cc(O)ccc3O)cc2)S1
InChIInChI=1S/C19H13NO5S/c21-13-6-8-16(23)14(10-13)15(22)7-5-11-1-3-12(4-2-11)9-17-18(24)20-19(25)26-17/h1-10,21,23H,(H,20,24,25)/b7-5+,17-9-
InChIKeySKPGNAWQNLXDLZ-GIADAODISA-N
XLogP3.32
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71460231) is (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cc(O)ccc3O)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SKPGNAWQNLXDLZ-GIADAODISA-N. The full InChI is InChI=1S/C19H13NO5S/c21-13-6-8-16(23)14(10-13)15(22)7-5-11-1-3-12(4-2-11)9-17-18(24)20-19(25)26-17/h1-10,21,23H,(H,20,24,25)/b7-5+,17-9-.
What are the key properties of (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71460231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).