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

C17H14N2O2S2 — CID 88560174

IUPAC(5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNc1cc(Cc2ccccc2)c(/C=C2\SC(=S)NC2=O)cc1O
InChIInChI=1S/C17H14N2O2S2/c18-13-7-11(6-10-4-2-1-3-5-10)12(8-14(13)20)9-15-16(21)19-17(22)23-15/h1-5,7-9,20H,6,18H2,(H,19,21,22)/b15-9-
InChIKeyWLLOTVCZUGHQBX-DHDCSXOGSA-N
MW342.45 g/mol
LogP3.05
Rot. Bonds3

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

(5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88560174) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID88560174
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name(5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNc1cc(Cc2ccccc2)c(/C=C2\SC(=S)NC2=O)cc1O
InChIInChI=1S/C17H14N2O2S2/c18-13-7-11(6-10-4-2-1-3-5-10)12(8-14(13)20)9-15-16(21)19-17(22)23-15/h1-5,7-9,20H,6,18H2,(H,19,21,22)/b15-9-
InChIKeyWLLOTVCZUGHQBX-DHDCSXOGSA-N
XLogP3.05
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096036
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[[2-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580042
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
(5Z)-5-[(3-ethyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163576
(5E)-5-[(3-chloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580024
5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
(5Z)-5-[[2-(methylaminooxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878617

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88560174) is (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Nc1cc(Cc2ccccc2)c(/C=C2\SC(=S)NC2=O)cc1O.
What is the InChIKey of (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WLLOTVCZUGHQBX-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c18-13-7-11(6-10-4-2-1-3-5-10)12(8-14(13)20)9-15-16(21)19-17(22)23-15/h1-5,7-9,20H,6,18H2,(H,19,21,22)/b15-9-.
What are the key properties of (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 342.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-amino-2-benzyl-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88560174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).