(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

C12H9NO2S — CID 1377751

IUPAC(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/C=C/c2ccccc2)S1
InChIInChI=1S/C12H9NO2S/c14-11-10(16-12(15)13-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14,15)/b7-4+,10-8-
InChIKeyXABHYXPBBJGVRA-DODKFZKMSA-N
MW231.28 g/mol
LogP2.57
Rot. Bonds2

About (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1377751) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1377751
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/C=C/c2ccccc2)S1
InChIInChI=1S/C12H9NO2S/c14-11-10(16-12(15)13-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14,15)/b7-4+,10-8-
InChIKeyXABHYXPBBJGVRA-DODKFZKMSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 1377751) is (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/C=C/c2ccccc2)S1.
What is the InChIKey of (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XABHYXPBBJGVRA-DODKFZKMSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-11-10(16-12(15)13-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14,15)/b7-4+,10-8-.
What are the key properties of (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 231.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1377751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).