(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H19N4O4S2- — CID 142897293

About (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 142897293) has the molecular formula C25H19N4O4S2- and a molecular weight of 503.59 g/mol. Its IUPAC name is (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 142897293
• Molecular Formula: C25H19N4O4S2-
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.09
• IUPAC Name: (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(N[O-])cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H19N4O4S2/c1-15-22(24(31)29(27(15)2)18-6-4-3-5-7-18)28-23(30)21(35-25(28)34)14-19-12-13-20(33-19)16-8-10-17(26-32)11-9-16/h3-14,26H,1-2H3/q-1/b21-14+
• InChIKey: ZELGHPPRRNLVKK-KGENOOAVSA-N
• XLogP: 5.06
• TPSA: 95.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 142897293) is (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(N[O-])cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZELGHPPRRNLVKK-KGENOOAVSA-N. The full InChI is InChI=1S/C25H19N4O4S2/c1-15-22(24(31)29(27(15)2)18-6-4-3-5-7-18)28-23(30)21(35-25(28)34)14-19-12-13-20(33-19)16-8-10-17(26-32)11-9-16/h3-14,26H,1-2H3/q-1/b21-14+.

What are the key properties of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 503.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[5-[4-(oxidoamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 142897293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).