(5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17N2OPS2 — CID 89010781

IUPAC(5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)SC(=S)N1P
InChIInChI=1S/C22H17N2OPS2/c25-21-20(28-22(27)24(21)26)15-16-11-13-19(14-12-16)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,26H2/b20-15+
InChIKeyFFWHBVUURFBMIB-HMMYKYKNSA-N
MW420.50 g/mol
LogP6.15
Rot. Bonds4

About (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89010781) has the molecular formula C22H17N2OPS2 and a molecular weight of 420.50 g/mol. Its IUPAC name is (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID89010781
Molecular FormulaC22H17N2OPS2
Molecular Weight420.50 g/mol
Exact Mass420.05
IUPAC Name(5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)SC(=S)N1P
InChIInChI=1S/C22H17N2OPS2/c25-21-20(28-22(27)24(21)26)15-16-11-13-19(14-12-16)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,26H2/b20-15+
InChIKeyFFWHBVUURFBMIB-HMMYKYKNSA-N
XLogP6.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.15
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89010781) is (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)SC(=S)N1P.
What is the InChIKey of (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FFWHBVUURFBMIB-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H17N2OPS2/c25-21-20(28-22(27)24(21)26)15-16-11-13-19(14-12-16)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,26H2/b20-15+.
What are the key properties of (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.50 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89010781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).