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

C19H25NO2S2 — CID 10044272

IUPAC(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1/SC(=S)NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H25NO2S2/c1-10(15-16(22)20-17(23)24-15)11-8-12(18(2,3)4)14(21)13(9-11)19(5,6)7/h8-9,21H,1-7H3,(H,20,22,23)/b15-10-
InChIKeyXPSGQOCLQUKGOB-GDNBJRDFSA-N
MW363.55 g/mol
LogP4.87
Rot. Bonds1

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

(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10044272) has the molecular formula C19H25NO2S2 and a molecular weight of 363.55 g/mol. Its IUPAC name is (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10044272
Molecular FormulaC19H25NO2S2
Molecular Weight363.55 g/mol
Exact Mass363.13
IUPAC Name(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1/SC(=S)NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H25NO2S2/c1-10(15-16(22)20-17(23)24-15)11-8-12(18(2,3)4)14(21)13(9-11)19(5,6)7/h8-9,21H,1-7H3,(H,20,22,23)/b15-10-
InChIKeyXPSGQOCLQUKGOB-GDNBJRDFSA-N
XLogP4.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10044272) is (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C/C(=C1/SC(=S)NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XPSGQOCLQUKGOB-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H25NO2S2/c1-10(15-16(22)20-17(23)24-15)11-8-12(18(2,3)4)14(21)13(9-11)19(5,6)7/h8-9,21H,1-7H3,(H,20,22,23)/b15-10-.
What are the key properties of (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 363.55 g/mol, XLogP of 4.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10044272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).