5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one

C19H26N2O2S — CID 135984028

IUPAC5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C19H26N2O2S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)21-17(20-7)24-14/h8-10,22H,1-7H3,(H,20,21,23)
InChIKeyITDHROZTUOINCN-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.18
Rot. Bonds1

About 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 135984028) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
PubChem CID135984028
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C19H26N2O2S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)21-17(20-7)24-14/h8-10,22H,1-7H3,(H,20,21,23)
InChIKeyITDHROZTUOINCN-UHFFFAOYSA-N
XLogP4.18
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 172986927
(NZ)-N-[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methanesulfonamide
CID 135406466
(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride
CID 139823674
(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936398
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3289532
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600
2-(3,5-dimethylphenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527338
5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74062718
5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135482537
(5Z)-2-(4-fluorophenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135659332
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
CID 50943264

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one (CID 135984028) is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one is C/N=C1/NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.
What is the InChIKey of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is ITDHROZTUOINCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)21-17(20-7)24-14/h8-10,22H,1-7H3,(H,20,21,23).
What are the key properties of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one?
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 346.50 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135984028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).