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

C18H23NO3S — CID 10382186

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\OC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H23NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(23)22-13/h7-9,20H,1-6H3,(H,19,21,23)/b13-9-
InChIKeyYCDGZQICHRMMKB-LCYFTJDESA-N
MW333.45 g/mol
LogP3.76
Rot. Bonds1

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

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 10382186) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID10382186
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\OC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H23NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(23)22-13/h7-9,20H,1-6H3,(H,19,21,23)/b13-9-
InChIKeyYCDGZQICHRMMKB-LCYFTJDESA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-Thiazolidinone, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2-thioxo-, (Z)-
CID 1514885
Ci 987
CID 6444394
5-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-oxazolidine-2,4-dione
CID 10064410
5-[1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-meth-(Z)-ylidene]-2-methylsulfanyl-oxazol-4-one
CID 11725274
2-[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazol-2-yl]guanidine
CID 10428486
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-oxazolidin-4-one
CID 135502784
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one
CID 135506078
[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide
CID 135429285
(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10044272
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one
CID 10449393
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one
CID 135537152
5-(3,5-Di-tert-butyl-4-hydroxyphenyl)methylene-2,4-thiazolidinedione
CID 198726

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 10382186) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CC(C)(C)c1cc(/C=C2\OC(=S)NC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is YCDGZQICHRMMKB-LCYFTJDESA-N. The full InChI is InChI=1S/C18H23NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(23)22-13/h7-9,20H,1-6H3,(H,19,21,23)/b13-9-.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 333.45 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 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-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 10382186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).