1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone

C20H29NO4S — CID 10785973

IUPAC1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone
SMILESCC(=O)N1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O
InChIInChI=1S/C20H29NO4S/c1-13(22)21-9-8-15(26(21,24)25)10-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h10-12,23H,8-9H2,1-7H3/b15-10+
InChIKeyJWRGLKUGYYXYSQ-XNTDXEJSSA-N
MW379.52 g/mol
LogP3.91
Rot. Bonds1

About 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone

1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone (PubChem CID 10785973) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone
PubChem CID10785973
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone
SMILESCC(=O)N1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O
InChIInChI=1S/C20H29NO4S/c1-13(22)21-9-8-15(26(21,24)25)10-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h10-12,23H,8-9H2,1-7H3/b15-10+
InChIKeyJWRGLKUGYYXYSQ-XNTDXEJSSA-N
XLogP3.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone?
The IUPAC name of 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone (CID 10785973) is 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone?
The canonical SMILES for 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone is CC(=O)N1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O.
What is the InChIKey of 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone?
The InChIKey is JWRGLKUGYYXYSQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-13(22)21-9-8-15(26(21,24)25)10-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h10-12,23H,8-9H2,1-7H3/b15-10+.
What are the key properties of 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone?
1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone has a molecular weight of 379.52 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,1-dioxo-1,2-thiazolidin-2-yl]ethanone is sourced from PubChem (CID 10785973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).