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

C23H11BrClF3N2O4S2 — CID 126349840

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

(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126349840) has the molecular formula C23H11BrClF3N2O4S2 and a molecular weight of 615.84 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126349840
• Molecular Formula: C23H11BrClF3N2O4S2
• Molecular Weight: 615.84 g/mol
• Exact Mass: 613.90
• IUPAC Name: (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-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)N1c1cccc(Cl)c1
• InChI: InChI=1S/C23H11BrClF3N2O4S2/c24-16-8-12(9-20-21(31)29(22(35)36-20)15-3-1-2-14(25)11-15)4-6-18(16)34-19-7-5-13(23(26,27)28)10-17(19)30(32)33/h1-11H/b20-9-
• InChIKey: DPRYVBCIENYCHW-UKWGHVSLSA-N
• XLogP: 8.23
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.84
LogP ≤ 5	8.23
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-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126349840) is (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-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-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-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)N1c1cccc(Cl)c1.

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

The InChIKey is DPRYVBCIENYCHW-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H11BrClF3N2O4S2/c24-16-8-12(9-20-21(31)29(22(35)36-20)15-3-1-2-14(25)11-15)4-6-18(16)34-19-7-5-13(23(26,27)28)10-17(19)30(32)33/h1-11H/b20-9-.

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

(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 615.84 g/mol, XLogP of 8.23, 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-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126349840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).