(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride

C20H29ClN2O3S — CID 139823674

IUPAC(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride
SMILESCOC/N=C1/NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl
InChIInChI=1S/C20H28N2O3S.ClH/c1-19(2,3)13-8-12(9-14(16(13)23)20(4,5)6)10-15-17(24)22-18(26-15)21-11-25-7;/h8-10,23H,11H2,1-7H3,(H,21,22,24);1H
InChIKeyQAGMRXLGIXVTDG-UHFFFAOYSA-N
MW412.98 g/mol
LogP4.57
Rot. Bonds3

About (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride

(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 139823674) has the molecular formula C20H29ClN2O3S and a molecular weight of 412.98 g/mol. Its IUPAC name is (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride
PubChem CID139823674
Molecular FormulaC20H29ClN2O3S
Molecular Weight412.98 g/mol
Exact Mass412.16
IUPAC Name(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride
SMILESCOC/N=C1/NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl
InChIInChI=1S/C20H28N2O3S.ClH/c1-19(2,3)13-8-12(9-14(16(13)23)20(4,5)6)10-15-17(24)22-18(26-15)21-11-25-7;/h8-10,23H,11H2,1-7H3,(H,21,22,24);1H
InChIKeyQAGMRXLGIXVTDG-UHFFFAOYSA-N
XLogP4.57
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 135984028
(NZ)-N-[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methanesulfonamide
CID 135406466
(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936398
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-ethylimino-1,3-thiazolidin-4-one
CID 137166283
5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74062718
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
(5Z)-2-(4-fluorophenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135659332
(5E)-2-(4-hydroxyphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135714933
2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride (CID 139823674) is (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride is COC/N=C1/NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl.
What is the InChIKey of (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is QAGMRXLGIXVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S.ClH/c1-19(2,3)13-8-12(9-14(16(13)23)20(4,5)6)10-15-17(24)22-18(26-15)21-11-25-7;/h8-10,23H,11H2,1-7H3,(H,21,22,24);1H.
What are the key properties of (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride?
(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 412.98 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 139823674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).