(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione

C20H27NO3S — CID 87846165

IUPAC(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
SMILESCCN1S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1=O
InChIInChI=1S/C20H27NO3S/c1-8-21-18(24)17(23)15(25-21)11-12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3/b15-11+
InChIKeySNHULBLJISAXIO-RVDMUPIBSA-N
MW361.51 g/mol
LogP4.41
Rot. Bonds2

About (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione

(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione (PubChem CID 87846165) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
PubChem CID87846165
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
SMILESCCN1S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1=O
InChIInChI=1S/C20H27NO3S/c1-8-21-18(24)17(23)15(25-21)11-12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3/b15-11+
InChIKeySNHULBLJISAXIO-RVDMUPIBSA-N
XLogP4.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
CID 54120060
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
CID 88520129
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 6372131
ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40989439
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936428
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18936371
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
CID 50943264
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936379

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione?
The IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione (CID 87846165) is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione.
What is the SMILES notation for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione?
The canonical SMILES for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione is CCN1S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1=O.
What is the InChIKey of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione?
The InChIKey is SNHULBLJISAXIO-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-8-21-18(24)17(23)15(25-21)11-12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3/b15-11+.
What are the key properties of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione?
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione has a molecular weight of 361.51 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione is sourced from PubChem (CID 87846165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).