(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C95H130N5O13S3+ — CID 162128976

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\SC=NC2=O)cc(C(C)(C)C)c1O.CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.CON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.C[N+]1=CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C20H29NO3.C19H26N2O3S.C19H25NO2S.C19H26O3.C18H23NO2S/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23;1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21-24-7;1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15;1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6;1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h10-12,22H,8-9H2,1-7H3;8-10,22H,1-7H3,(H,20,21,23);8-11H,1-7H3;9-11,20H,7-8H2,1-6H3;7-10,20H,1-6H3/p+1/b14-10+;14-10-;;13-9+;14-9-
InChIKeyPYNMBIMCDJSLCS-LCHHLCIESA-O
MW1646.31 g/mol
LogP21.49
Rot. Bonds6

About (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 162128976) has the molecular formula C95H130N5O13S3+ and a molecular weight of 1646.31 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID162128976
Molecular FormulaC95H130N5O13S3+
Molecular Weight1646.31 g/mol
Exact Mass1644.88
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\SC=NC2=O)cc(C(C)(C)C)c1O.CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.CON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.C[N+]1=CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C20H29NO3.C19H26N2O3S.C19H25NO2S.C19H26O3.C18H23NO2S/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23;1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21-24-7;1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15;1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6;1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h10-12,22H,8-9H2,1-7H3;8-10,22H,1-7H3,(H,20,21,23);8-11H,1-7H3;9-11,20H,7-8H2,1-6H3;7-10,20H,1-6H3/p+1/b14-10+;14-10-;;13-9+;14-9-
InChIKeyPYNMBIMCDJSLCS-LCHHLCIESA-O
XLogP21.49
TPSA257.19 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001646.31
LogP ≤ 521.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one with MolForge

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Related Compounds

(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 160817191
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
CID 6439259
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
CID 50943264
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 135984028
(2Z,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 172986927
(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride
CID 139823674
(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
(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
2-(3,5-dimethylphenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527338

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 162128976) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is CC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\SC=NC2=O)cc(C(C)(C)C)c1O.CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.CON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.C[N+]1=CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is PYNMBIMCDJSLCS-LCHHLCIESA-O. The full InChI is InChI=1S/C20H29NO3.C19H26N2O3S.C19H25NO2S.C19H26O3.C18H23NO2S/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23;1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21-24-7;1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15;1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6;1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h10-12,22H,8-9H2,1-7H3;8-10,22H,1-7H3,(H,20,21,23);8-11H,1-7H3;9-11,20H,7-8H2,1-6H3;7-10,20H,1-6H3/p+1/b14-10+;14-10-;;13-9+;14-9-.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 1646.31 g/mol, XLogP of 21.49, 6 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 162128976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).