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

C19H25NO2S2 — CID 10406427

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

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

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 10406427) has the molecular formula C19H25NO2S2 and a molecular weight of 363.55 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID10406427
Molecular FormulaC19H25NO2S2
Molecular Weight363.55 g/mol
Exact Mass363.13
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C19H25NO2S2/c1-18(2,3)12-8-11(9-13(15(12)21)19(4,5)6)10-14-16(22)20-17(23-7)24-14/h8-10,21H,1-7H3/b14-10-
InChIKeyGUXWELWUSVXSOL-UVTDQMKNSA-N
XLogP5.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 10406427) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is GUXWELWUSVXSOL-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)20-17(23-7)24-14/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-thiazol-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 363.55 g/mol, XLogP of 5.32, 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-thiazol-4-one is sourced from PubChem (CID 10406427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).