(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one

C20H30N2O2S — CID 6439333

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one
SMILESCN(C)N1CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C20H30N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(12-25-16)21(7)8/h9-11,23H,12H2,1-8H3/b16-11-
InChIKeyDNXBQWAKVPAADQ-WJDWOHSUSA-N
MW362.54 g/mol
LogP4.34
Rot. Bonds2

About (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one (PubChem CID 6439333) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one
PubChem CID6439333
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one
SMILESCN(C)N1CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C20H30N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(12-25-16)21(7)8/h9-11,23H,12H2,1-8H3/b16-11-
InChIKeyDNXBQWAKVPAADQ-WJDWOHSUSA-N
XLogP4.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-3-(dimethylamino)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one (CID 6439333) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one is CN(C)N1CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one?
The InChIKey is DNXBQWAKVPAADQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(12-25-16)21(7)8/h9-11,23H,12H2,1-8H3/b16-11-.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one has a molecular weight of 362.54 g/mol, XLogP of 4.34, 2 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]-3-(dimethylamino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6439333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).