(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one

C20H14N2O2S4 — CID 139059666

IUPAC(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccccc1.O=C1NC(=S)S/C1=C\c1ccccc1
InChIInChI=1S/2C10H7NOS2/c2*12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h2*1-6H,(H,11,12,13)/b2*8-6-
InChIKeyCOAKMKNXACGOIZ-HFSICSMJSA-N
MW442.61 g/mol
LogP4.35
Rot. Bonds2

About (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 139059666) has the molecular formula C20H14N2O2S4 and a molecular weight of 442.61 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID139059666
Molecular FormulaC20H14N2O2S4
Molecular Weight442.61 g/mol
Exact Mass441.99
IUPAC Name(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccccc1.O=C1NC(=S)S/C1=C\c1ccccc1
InChIInChI=1S/2C10H7NOS2/c2*12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h2*1-6H,(H,11,12,13)/b2*8-6-
InChIKeyCOAKMKNXACGOIZ-HFSICSMJSA-N
XLogP4.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 142041140
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
(5Z)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1340301
(5Z)-5-[[3-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579989

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one (CID 139059666) is (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccccc1.O=C1NC(=S)S/C1=C\c1ccccc1.
What is the InChIKey of (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is COAKMKNXACGOIZ-HFSICSMJSA-N. The full InChI is InChI=1S/2C10H7NOS2/c2*12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h2*1-6H,(H,11,12,13)/b2*8-6-.
What are the key properties of (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 442.61 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 139059666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).