(5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H15BrN2O4S2 — CID 126210921

About (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126210921) has the molecular formula C23H15BrN2O4S2 and a molecular weight of 527.42 g/mol. Its IUPAC name is (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126210921
• Molecular Formula: C23H15BrN2O4S2
• Molecular Weight: 527.42 g/mol
• Exact Mass: 525.97
• IUPAC Name: (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC(=S)N1c1cccc(Br)c1
• InChI: InChI=1S/C23H15BrN2O4S2/c24-17-2-1-3-19(13-17)25-22(27)21(32-23(25)31)12-15-6-10-20(11-7-15)30-14-16-4-8-18(9-5-16)26(28)29/h1-13H,14H2/b21-12+
• InChIKey: JMWNVASIQJLQKP-CIAFOILYSA-N
• XLogP: 6.34
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	6.34
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 (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126210921) is (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC(=S)N1c1cccc(Br)c1.

What is the InChIKey of (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JMWNVASIQJLQKP-CIAFOILYSA-N. The full InChI is InChI=1S/C23H15BrN2O4S2/c24-17-2-1-3-19(13-17)25-22(27)21(32-23(25)31)12-15-6-10-20(11-7-15)30-14-16-4-8-18(9-5-16)26(28)29/h1-13H,14H2/b21-12+.

What are the key properties of (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 527.42 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126210921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).