2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H15ClF3N3O5S2 — CID 126156057

About 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126156057) has the molecular formula C25H15ClF3N3O5S2 and a molecular weight of 593.99 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126156057
• Molecular Formula: C25H15ClF3N3O5S2
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.01
• IUPAC Name: 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])SC2=S)c(Cl)c1
• InChI: InChI=1S/C25H15ClF3N3O5S2/c1-13-6-8-16(17(26)10-13)22(33)30-31-23(34)21(39-24(31)38)11-14-4-2-3-5-19(14)37-20-9-7-15(25(27,28)29)12-18(20)32(35)36/h2-12H,1H3,(H,30,33)/b21-11+
• InChIKey: QMYGDFZNSGIAHQ-SRZZPIQSSA-N
• XLogP: 6.91
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	6.91
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-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126156057) is 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])SC2=S)c(Cl)c1.

What is the InChIKey of 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is QMYGDFZNSGIAHQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H15ClF3N3O5S2/c1-13-6-8-16(17(26)10-13)22(33)30-31-23(34)21(39-24(31)38)11-14-4-2-3-5-19(14)37-20-9-7-15(25(27,28)29)12-18(20)32(35)36/h2-12H,1H3,(H,30,33)/b21-11+.

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

2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 593.99 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126156057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).