2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H9Br2F3N2O6S2 — CID 7122442

About 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 7122442) has the molecular formula C19H9Br2F3N2O6S2 and a molecular weight of 642.23 g/mol. Its IUPAC name is 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 7122442
• Molecular Formula: C19H9Br2F3N2O6S2
• Molecular Weight: 642.23 g/mol
• Exact Mass: 639.82
• IUPAC Name: 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC1=S
• InChI: InChI=1S/C19H9Br2F3N2O6S2/c20-10-3-8(5-14-17(29)25(7-15(27)28)18(33)34-14)4-11(21)16(10)32-13-2-1-9(19(22,23)24)6-12(13)26(30)31/h1-6H,7H2,(H,27,28)/b14-5+
• InChIKey: PXJSDGKYVGIXED-LHHJGKSTSA-N
• XLogP: 6.22
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.23
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 7122442) is 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC1=S.

What is the InChIKey of 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is PXJSDGKYVGIXED-LHHJGKSTSA-N. The full InChI is InChI=1S/C19H9Br2F3N2O6S2/c20-10-3-8(5-14-17(29)25(7-15(27)28)18(33)34-14)4-11(21)16(10)32-13-2-1-9(19(22,23)24)6-12(13)26(30)31/h1-6H,7H2,(H,27,28)/b14-5+.

What are the key properties of 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 642.23 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 7122442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).