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

C19H25NO3S — CID 11725274

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C19H25NO3S/c1-18(2,3)12-8-11(9-13(15(12)21)19(4,5)6)10-14-16(22)20-17(23-14)24-7/h8-10,21H,1-7H3/b14-10-
InChIKeyMPLCHNSHYROQKF-UVTDQMKNSA-N
MW347.48 g/mol
LogP4.60
Rot. Bonds1

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

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one (PubChem CID 11725274) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one
PubChem CID11725274
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C19H25NO3S/c1-18(2,3)12-8-11(9-13(15(12)21)19(4,5)6)10-14-16(22)20-17(23-14)24-7/h8-10,21H,1-7H3/b14-10-
InChIKeyMPLCHNSHYROQKF-UVTDQMKNSA-N
XLogP4.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Darbufelone
CID 6444826
5-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-2-thioxo-oxazolidin-4-one
CID 10382186
(5Z)-5-(3,5-ditert-butyl-4-hydroxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-4(5H)-one
CID 10406427
(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
2-[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazol-2-yl]guanidine
CID 10428486
2-[(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]guanidine
CID 10452888
2-[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazol-2-yl]guanidine;methanesulfonic acid
CID 44340012
LY 25648
CID 6439154
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(dimethylamino)-1,3-thiazol-4-one
CID 10067111
5-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene-N-methyl-4-thiazolidinone
CID 130001
(4Z)-4-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 2234966

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one (CID 11725274) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one is CSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one?
The InChIKey is MPLCHNSHYROQKF-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-18(2,3)12-8-11(9-13(15(12)21)19(4,5)6)10-14-16(22)20-17(23-14)24-7/h8-10,21H,1-7H3/b14-10-.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one has a molecular weight of 347.48 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-oxazol-4-one is sourced from PubChem (CID 11725274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).