(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H16N2O2S2 — CID 18936453

IUPAC(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\SC(=S)N(N)C2=O)ccc1O
InChIInChI=1S/C14H16N2O2S2/c1-14(2,3)9-6-8(4-5-10(9)17)7-11-12(18)16(15)13(19)20-11/h4-7,17H,15H2,1-3H3/b11-7-
InChIKeyJHMZXZAAKHPVIV-XFFZJAGNSA-N
MW308.43 g/mol
LogP2.76
Rot. Bonds1

About (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18936453) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18936453
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\SC(=S)N(N)C2=O)ccc1O
InChIInChI=1S/C14H16N2O2S2/c1-14(2,3)9-6-8(4-5-10(9)17)7-11-12(18)16(15)13(19)20-11/h4-7,17H,15H2,1-3H3/b11-7-
InChIKeyJHMZXZAAKHPVIV-XFFZJAGNSA-N
XLogP2.76
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-amino-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6264224
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409478
(5E)-3-amino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6478150
(5Z)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269456
5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 54468549
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936428
[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
CID 54528640
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936379
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 43826332
2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
CID 19423065

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18936453) is (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)c1cc(/C=C2\SC(=S)N(N)C2=O)ccc1O.
What is the InChIKey of (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JHMZXZAAKHPVIV-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-14(2,3)9-6-8(4-5-10(9)17)7-11-12(18)16(15)13(19)20-11/h4-7,17H,15H2,1-3H3/b11-7-.
What are the key properties of (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 308.43 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18936453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).