(3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione

C20H10N2O6S2 — CID 50987675

About (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione

(3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione (PubChem CID 50987675) has the molecular formula C20H10N2O6S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione.

Molecular Properties

• Compound Name: (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
• PubChem CID: 50987675
• Molecular Formula: C20H10N2O6S2
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.00
• IUPAC Name: (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
• SMILES: O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S
• InChI: InChI=1S/C20H10N2O6S2/c23-17-13-3-1-2-4-15(13)28-19(25)14(17)10-21-18(24)16(30-20(21)29)9-11-5-7-12(8-6-11)22(26)27/h1-10H/b14-10+,16-9+
• InChIKey: DJFUFNNDOAUACG-KWHSPZGRSA-N
• XLogP: 3.48
• TPSA: 106.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?

The IUPAC name of (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione (CID 50987675) is (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione.

What is the SMILES notation for (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?

The canonical SMILES for (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione is O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S.

What is the InChIKey of (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?

The InChIKey is DJFUFNNDOAUACG-KWHSPZGRSA-N. The full InChI is InChI=1S/C20H10N2O6S2/c23-17-13-3-1-2-4-15(13)28-19(25)14(17)10-21-18(24)16(30-20(21)29)9-11-5-7-12(8-6-11)22(26)27/h1-10H/b14-10+,16-9+.

What are the key properties of (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?

(3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione has a molecular weight of 438.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione is sourced from PubChem (CID 50987675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).