2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid

C20H25NO4S2 — CID 54395650

IUPAC2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1cc(C=C2SC(SCC(=O)O)=NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H25NO4S2/c1-19(2,3)12-7-11(8-13(16(12)24)20(4,5)6)9-14-17(25)21-18(27-14)26-10-15(22)23/h7-9,24H,10H2,1-6H3,(H,22,23)
InChIKeyVJSSMYMFARDPLW-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.78
Rot. Bonds3

About 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid (PubChem CID 54395650) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
PubChem CID54395650
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Name2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1cc(C=C2SC(SCC(=O)O)=NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H25NO4S2/c1-19(2,3)12-7-11(8-13(16(12)24)20(4,5)6)9-14-17(25)21-18(27-14)26-10-15(22)23/h7-9,24H,10H2,1-6H3,(H,22,23)
InChIKeyVJSSMYMFARDPLW-UHFFFAOYSA-N
XLogP4.78
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid (CID 54395650) is 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid is CC(C)(C)c1cc(C=C2SC(SCC(=O)O)=NC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is VJSSMYMFARDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-19(2,3)12-7-11(8-13(16(12)24)20(4,5)6)9-14-17(25)21-18(27-14)26-10-15(22)23/h7-9,24H,10H2,1-6H3,(H,22,23).
What are the key properties of 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 407.56 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54395650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).