(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H19NO2S2 — CID 10663585

IUPAC(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)c1cc(/C=C2\SC(=S)NC2=O)cc(C(C)C)c1O
InChIInChI=1S/C16H19NO2S2/c1-8(2)11-5-10(6-12(9(3)4)14(11)18)7-13-15(19)17-16(20)21-13/h5-9,18H,1-4H3,(H,17,19,20)/b13-7-
InChIKeyCOEMJFJCGZZITG-QPEQYQDCSA-N
MW321.47 g/mol
LogP4.13
Rot. Bonds3

About (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10663585) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10663585
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)c1cc(/C=C2\SC(=S)NC2=O)cc(C(C)C)c1O
InChIInChI=1S/C16H19NO2S2/c1-8(2)11-5-10(6-12(9(3)4)14(11)18)7-13-15(19)17-16(20)21-13/h5-9,18H,1-4H3,(H,17,19,20)/b13-7-
InChIKeyCOEMJFJCGZZITG-QPEQYQDCSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.13
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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Related Compounds

5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4571049
(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936398
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2796872
5-[[4-(2-propan-2-ylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86623145
(5Z)-5-[(3-ethyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163576
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5Z)-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159654137
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10663585) is (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)c1cc(/C=C2\SC(=S)NC2=O)cc(C(C)C)c1O.
What is the InChIKey of (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is COEMJFJCGZZITG-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-8(2)11-5-10(6-12(9(3)4)14(11)18)7-13-15(19)17-16(20)21-13/h5-9,18H,1-4H3,(H,17,19,20)/b13-7-.
What are the key properties of (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10663585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).