(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C19H25NO2S2 — CID 2234966

IUPAC(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1
InChIInChI=1S/C19H25NO2S2/c1-18(2,3)12-8-11(9-13(15(12)21)19(4,5)6)10-14-16(22)24-17(20-14)23-7/h8-10,21H,1-7H3/b14-10-
InChIKeyYWIODPMSHZWILH-UVTDQMKNSA-N
MW363.55 g/mol
LogP5.32
Rot. Bonds1

About (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2234966) has the molecular formula C19H25NO2S2 and a molecular weight of 363.55 g/mol. Its IUPAC name is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2234966
Molecular FormulaC19H25NO2S2
Molecular Weight363.55 g/mol
Exact Mass363.13
IUPAC Name(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1
InChIInChI=1S/C19H25NO2S2/c1-18(2,3)12-8-11(9-13(15(12)21)19(4,5)6)10-14-16(22)24-17(20-14)23-7/h8-10,21H,1-7H3/b14-10-
InChIKeyYWIODPMSHZWILH-UVTDQMKNSA-N
XLogP5.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one with MolForge

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Related Compounds

Darbufelone
CID 6444826
(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
(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
(4Z)-4-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-(ethylsulfanyl)-1,3-thiazol-5(4H)-one
CID 5322384
(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 70951065
(4Z)-2-[(2-chlorophenyl)methylsulfanyl]-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-5-one
CID 1768991
5-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-2-imino-4-thiazolidinone
CID 132231
2-[[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 19880344
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 22859119
5-(3,5-Ditert-butyl-4-hydroxyphenyl)dithiol-3-one
CID 25002031

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 2234966) is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is YWIODPMSHZWILH-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H25NO2S2/c1-18(2,3)12-8-11(9-13(15(12)21)19(4,5)6)10-14-16(22)24-17(20-14)23-7/h8-10,21H,1-7H3/b14-10-.
What are the key properties of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 363.55 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2234966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).