(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H23NO2S — CID 10018735

IUPAC(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1
InChIInChI=1S/C18H23NO2S/c1-17(2,3)12-7-11(8-13(10-12)18(4,5)6)9-14-15(20)19-16(21)22-14/h7-10H,1-6H3,(H,19,20,21)/b14-9-
InChIKeyWTFRBPFGVYMQIN-ZROIWOOFSA-N
MW317.45 g/mol
LogP4.61
Rot. Bonds1

About (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10018735) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10018735
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1
InChIInChI=1S/C18H23NO2S/c1-17(2,3)12-7-11(8-13(10-12)18(4,5)6)9-14-15(20)19-16(21)22-14/h7-10H,1-6H3,(H,19,20,21)/b14-9-
InChIKeyWTFRBPFGVYMQIN-ZROIWOOFSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.61
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-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 10018735) is (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WTFRBPFGVYMQIN-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-17(2,3)12-7-11(8-13(10-12)18(4,5)6)9-14-15(20)19-16(21)22-14/h7-10H,1-6H3,(H,19,20,21)/b14-9-.
What are the key properties of (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 317.45 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10018735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).