(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C27H14BrF3N2O4S2 — CID 126351390

About (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351390) has the molecular formula C27H14BrF3N2O4S2 and a molecular weight of 631.45 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351390
• Molecular Formula: C27H14BrF3N2O4S2
• Molecular Weight: 631.45 g/mol
• Exact Mass: 629.95
• IUPAC Name: (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1cccc2ccccc12
• InChI: InChI=1S/C27H14BrF3N2O4S2/c28-19-12-15(8-10-22(19)37-23-11-9-17(27(29,30)31)14-21(23)33(35)36)13-24-25(34)32(26(38)39-24)20-7-3-5-16-4-1-2-6-18(16)20/h1-14H/b24-13-
• InChIKey: IKNZYDBKNUKKDW-CFRMEGHHSA-N
• XLogP: 8.73
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.45
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351390) is (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1cccc2ccccc12.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IKNZYDBKNUKKDW-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H14BrF3N2O4S2/c28-19-12-15(8-10-22(19)37-23-11-9-17(27(29,30)31)14-21(23)33(35)36)13-24-25(34)32(26(38)39-24)20-7-3-5-16-4-1-2-6-18(16)20/h1-14H/b24-13-.

What are the key properties of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 631.45 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).