3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one

C21H17NO5S4 — CID 161212589

IUPAC3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one
SMILESO=C1CSC(=S)C1.O=C1NC(=S)S/C1=C\c1cccc(O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C10H7NO2S2.C7H6O2.C4H4OS2/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8;8-5-6-2-1-3-7(9)4-6;5-3-1-4(6)7-2-3/h1-5,12H,(H,11,13,14);1-5,9H;1-2H2/b8-5-;;
InChIKeyUWKXSEGTKACODD-XTKZWJJBSA-N
MW491.64 g/mol
LogP4.11
Rot. Bonds2

About 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one

3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one (PubChem CID 161212589) has the molecular formula C21H17NO5S4 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one.

Molecular Properties

Compound Name3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one
PubChem CID161212589
Molecular FormulaC21H17NO5S4
Molecular Weight491.64 g/mol
Exact Mass491.00
IUPAC Name3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one
SMILESO=C1CSC(=S)C1.O=C1NC(=S)S/C1=C\c1cccc(O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C10H7NO2S2.C7H6O2.C4H4OS2/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8;8-5-6-2-1-3-7(9)4-6;5-3-1-4(6)7-2-3/h1-5,12H,(H,11,13,14);1-5,9H;1-2H2/b8-5-;;
InChIKeyUWKXSEGTKACODD-XTKZWJJBSA-N
XLogP4.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-5-[[3-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579989
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096036
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
(5Z)-5-[[2-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580042
(5Z)-5-[(5-hydroxy-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579907
[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627412
(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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one?
The IUPAC name of 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one (CID 161212589) is 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one.
What is the SMILES notation for 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one?
The canonical SMILES for 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one is O=C1CSC(=S)C1.O=C1NC(=S)S/C1=C\c1cccc(O)c1.O=Cc1cccc(O)c1.
What is the InChIKey of 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one?
The InChIKey is UWKXSEGTKACODD-XTKZWJJBSA-N. The full InChI is InChI=1S/C10H7NO2S2.C7H6O2.C4H4OS2/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8;8-5-6-2-1-3-7(9)4-6;5-3-1-4(6)7-2-3/h1-5,12H,(H,11,13,14);1-5,9H;1-2H2/b8-5-;;.
What are the key properties of 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one?
3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one has a molecular weight of 491.64 g/mol, XLogP of 4.11, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzaldehyde;(5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;5-sulfanylidenethiolan-3-one is sourced from PubChem (CID 161212589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).