(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H21NO3S — CID 10429052

IUPAC(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(/C=C2\SC(=O)NC2=O)c1
InChIInChI=1S/C21H21NO3S/c1-21(2,3)16-9-10-17(25-13-14-7-5-4-6-8-14)15(11-16)12-18-19(23)22-20(24)26-18/h4-12H,13H2,1-3H3,(H,22,23,24)/b18-12-
InChIKeyCXTQWMCZXWYXLI-PDGQHHTCSA-N
MW367.47 g/mol
LogP4.89
Rot. Bonds4

About (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10429052) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10429052
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(/C=C2\SC(=O)NC2=O)c1
InChIInChI=1S/C21H21NO3S/c1-21(2,3)16-9-10-17(25-13-14-7-5-4-6-8-14)15(11-16)12-18-19(23)22-20(24)26-18/h4-12H,13H2,1-3H3,(H,22,23,24)/b18-12-
InChIKeyCXTQWMCZXWYXLI-PDGQHHTCSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
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

(5E)-5-[4-(benzyloxy)benzylidene]-1,3-thiazolidine-2,4-dione
CID 5751075
5-(3-Phenoxybenzylidene)thiazolidine-2,4-dione
CID 1350369
(Z)-5-(4-ethoxybenzylidene)thiazolidine-2,4-dione
CID 5878179
(5Z)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6076476
(5Z)-5-{[2-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
CID 25189321
(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6532825
(5Z)-5-[4-(benzyloxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1204907
(5Z)-5-{4-[(4-methylbenzyl)oxy]benzylidene}-1,3-thiazolidine-2,4-dione
CID 1912744
(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2230683
(Z)-5-((2''-(trifluoromethoxy)biphenyl-3-yl)methylene)thiazolidine-2,4-dione
CID 10021733
(5Z)-5-[[4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10359359
(5Z)-5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11659971

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 10429052) is (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(C)c1ccc(OCc2ccccc2)c(/C=C2\SC(=O)NC2=O)c1.
What is the InChIKey of (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CXTQWMCZXWYXLI-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-21(2,3)16-9-10-17(25-13-14-7-5-4-6-8-14)15(11-16)12-18-19(23)22-20(24)26-18/h4-12H,13H2,1-3H3,(H,22,23,24)/b18-12-.
What are the key properties of (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10429052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).