(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C18H23NO3S — CID 5453223

IUPAC(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C)c(/C=C2/SC(=O)N(C(C)C)C2=O)cc1C(C)C
InChIInChI=1S/C18H23NO3S/c1-10(2)14-8-13(12(5)7-15(14)22-6)9-16-17(20)19(11(3)4)18(21)23-16/h7-11H,1-6H3/b16-9+
InChIKeyUZXFBDBQEWGNLL-CXUHLZMHSA-N
MW333.45 g/mol
LogP4.57
Rot. Bonds4

About (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 5453223) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID5453223
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C)c(/C=C2/SC(=O)N(C(C)C)C2=O)cc1C(C)C
InChIInChI=1S/C18H23NO3S/c1-10(2)14-8-13(12(5)7-15(14)22-6)9-16-17(20)19(11(3)4)18(21)23-16/h7-11H,1-6H3/b16-9+
InChIKeyUZXFBDBQEWGNLL-CXUHLZMHSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methoxy-2-methylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 4123144
3-ethyl-2-ethylimino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1208545
5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3915488
3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2190472
(5Z)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202142
(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126253233
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6974995
5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 2912680
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031276
(5Z)-5-[(4-hydroxy-5-methoxy-2-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897181
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126080300
3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 804135

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 5453223) is (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is COc1cc(C)c(/C=C2/SC(=O)N(C(C)C)C2=O)cc1C(C)C.
What is the InChIKey of (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is UZXFBDBQEWGNLL-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-10(2)14-8-13(12(5)7-15(14)22-6)9-16-17(20)19(11(3)4)18(21)23-16/h7-11H,1-6H3/b16-9+.
What are the key properties of (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 333.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5453223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).