(3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione

C13H8N2O3S2 — CID 132560312

IUPAC(3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C2\SC(=S)N(c3ccccc3)C2=O)C(=O)N1
InChIInChI=1S/C13H8N2O3S2/c16-9-6-8(11(17)14-9)10-12(18)15(13(19)20-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,16,17)/b10-8+
InChIKeyXZTGONOYVBPNSH-CSKARUKUSA-N
MW304.35 g/mol
LogP1.35
Rot. Bonds1

About (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione

(3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione (PubChem CID 132560312) has the molecular formula C13H8N2O3S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione
PubChem CID132560312
Molecular FormulaC13H8N2O3S2
Molecular Weight304.35 g/mol
Exact Mass304.00
IUPAC Name(3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C2\SC(=S)N(c3ccccc3)C2=O)C(=O)N1
InChIInChI=1S/C13H8N2O3S2/c16-9-6-8(11(17)14-9)10-12(18)15(13(19)20-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,16,17)/b10-8+
InChIKeyXZTGONOYVBPNSH-CSKARUKUSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione
CID 132560316
(5E)-5-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5472509
(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5374480
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid
CID 34552324
5-[dimethylamino(phenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173393272
(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3035161
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2732120
3-phenyl-5-(4-phenyldiazenylphenyl)imino-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132560313
1-phenyl-5-sulfanylidenepyrrolidine-2,3-dione
CID 131861871
3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3336304
5-(1-ethoxypropylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86733634

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione (CID 132560312) is (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione is O=C1C/C(=C2\SC(=S)N(c3ccccc3)C2=O)C(=O)N1.
What is the InChIKey of (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione?
The InChIKey is XZTGONOYVBPNSH-CSKARUKUSA-N. The full InChI is InChI=1S/C13H8N2O3S2/c16-9-6-8(11(17)14-9)10-12(18)15(13(19)20-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,16,17)/b10-8+.
What are the key properties of (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione?
(3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione has a molecular weight of 304.35 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione is sourced from PubChem (CID 132560312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).