[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide

C19H23N3O2S — CID 135430565

IUPAC[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(C)(C)c1cc(/C=C2\S/C(=N/C#N)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H23N3O2S/c1-18(2,3)12-7-11(8-13(15(12)23)19(4,5)6)9-14-16(24)22-17(25-14)21-10-20/h7-9,23H,1-6H3,(H,21,22,24)/b14-9-
InChIKeyQHJVYZBKWNABSG-ZROIWOOFSA-N
MW357.48 g/mol
LogP4.03
Rot. Bonds1

About [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide

[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 135430565) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID135430565
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(C)(C)c1cc(/C=C2\S/C(=N/C#N)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H23N3O2S/c1-18(2,3)12-7-11(8-13(15(12)23)19(4,5)6)9-14-16(24)22-17(25-14)21-10-20/h7-9,23H,1-6H3,(H,21,22,24)/b14-9-
InChIKeyQHJVYZBKWNABSG-ZROIWOOFSA-N
XLogP4.03
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
Ci 987
CID 6444394
(5Z)-5-(3,5-ditert-butyl-4-hydroxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-4(5H)-one
CID 10406427
(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
(5E)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6439421
N-[5-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-4-oxo-4,5-dihydro-thiazol-2-yl]-guanidine
CID 10022305
(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-1,3-thiazolidine-2,4-dione
CID 10247111
(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10402845

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide (CID 135430565) is [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide is CC(C)(C)c1cc(/C=C2\S/C(=N/C#N)NC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is QHJVYZBKWNABSG-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-18(2,3)12-7-11(8-13(15(12)23)19(4,5)6)9-14-16(24)22-17(25-14)21-10-20/h7-9,23H,1-6H3,(H,21,22,24)/b14-9-.
What are the key properties of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide?
[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 357.48 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 135430565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).