2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine

C20H28N4O2S — CID 10452888

IUPAC2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESC/C(=C1/SC(N=C(N)N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H28N4O2S/c1-10(15-16(26)23-18(27-15)24-17(21)22)11-8-12(19(2,3)4)14(25)13(9-11)20(5,6)7/h8-9,25H,1-7H3,(H4,21,22,23,24,26)/b15-10-
InChIKeyXATBEIKLYMUFRR-GDNBJRDFSA-N
MW388.54 g/mol
LogP3.62
Rot. Bonds1

About 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine

2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine (PubChem CID 10452888) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine
PubChem CID10452888
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESC/C(=C1/SC(N=C(N)N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H28N4O2S/c1-10(15-16(26)23-18(27-15)24-17(21)22)11-8-12(19(2,3)4)14(25)13(9-11)20(5,6)7/h8-9,25H,1-7H3,(H4,21,22,23,24,26)/b15-10-
InChIKeyXATBEIKLYMUFRR-GDNBJRDFSA-N
XLogP3.62
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Darbufelone
CID 6444826
4(5H)-Thiazolone, 2-amino-5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-, (5Z)-, methanesulfonate (1:1)
CID 6439420
4-Thiazolidinone, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2-thioxo-, (Z)-
CID 1514885
Mirin
CID 1206243
(5E)-5-(4-hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one
CID 1206242
Ci 987
CID 6444394
(5Z)-5-(3,5-ditert-butyl-4-hydroxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-4(5H)-one
CID 10406427
5-[1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-meth-(Z)-ylidene]-2-methylsulfanyl-oxazol-4-one
CID 11725274
[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
CID 135430565
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one
CID 135444631
LY-221068
CID 6439333
LY 178002
CID 6439155

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine (CID 10452888) is 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine is C/C(=C1/SC(N=C(N)N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
The InChIKey is XATBEIKLYMUFRR-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-10(15-16(26)23-18(27-15)24-17(21)22)11-8-12(19(2,3)4)14(25)13(9-11)20(5,6)7/h8-9,25H,1-7H3,(H4,21,22,23,24,26)/b15-10-.
What are the key properties of 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine has a molecular weight of 388.54 g/mol, XLogP of 3.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 10452888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).