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

C24H13BrClF3N2O5S2 — CID 126352851

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

(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126352851) has the molecular formula C24H13BrClF3N2O5S2 and a molecular weight of 645.86 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126352851
• Molecular Formula: C24H13BrClF3N2O5S2
• Molecular Weight: 645.86 g/mol
• Exact Mass: 643.91
• IUPAC Name: (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])SC2=S)cc1Cl
• InChI: InChI=1S/C24H13BrClF3N2O5S2/c1-35-19-7-4-15(11-16(19)26)30-22(32)21(38-23(30)37)9-12-8-14(25)3-6-18(12)36-20-5-2-13(24(27,28)29)10-17(20)31(33)34/h2-11H,1H3/b21-9+
• InChIKey: OXNZSNOQFRYCIK-ZVBGSRNCSA-N
• XLogP: 8.24
• 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	645.86
LogP ≤ 5	8.24
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 (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126352851) is (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])SC2=S)cc1Cl.

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

The InChIKey is OXNZSNOQFRYCIK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C24H13BrClF3N2O5S2/c1-35-19-7-4-15(11-16(19)26)30-22(32)21(38-23(30)37)9-12-8-14(25)3-6-18(12)36-20-5-2-13(24(27,28)29)10-17(20)31(33)34/h2-11H,1H3/b21-9+.

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

(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 645.86 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126352851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).