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

C24H13Cl2F3N2O5S2 — CID 126338582

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

(5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338582) has the molecular formula C24H13Cl2F3N2O5S2 and a molecular weight of 601.41 g/mol. Its IUPAC name is (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126338582
• Molecular Formula: C24H13Cl2F3N2O5S2
• Molecular Weight: 601.41 g/mol
• Exact Mass: 599.96
• IUPAC Name: (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H13Cl2F3N2O5S2/c1-35-20-8-12(9-21-22(32)30(23(37)38-21)16-5-4-14(25)11-15(16)26)2-6-19(20)36-18-7-3-13(24(27,28)29)10-17(18)31(33)34/h2-11H,1H3/b21-9-
• InChIKey: RMPSOVWSVSJZTR-NKVSQWTQSA-N
• XLogP: 8.13
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.41
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
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 (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338582) is (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

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

The InChIKey is RMPSOVWSVSJZTR-NKVSQWTQSA-N. The full InChI is InChI=1S/C24H13Cl2F3N2O5S2/c1-35-20-8-12(9-21-22(32)30(23(37)38-21)16-5-4-14(25)11-15(16)26)2-6-19(20)36-18-7-3-13(24(27,28)29)10-17(18)31(33)34/h2-11H,1H3/b21-9-.

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

(5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 601.41 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).