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

C24H18BrNO3S2 — CID 5181069

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

5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5181069) has the molecular formula C24H18BrNO3S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5181069
• Molecular Formula: C24H18BrNO3S2
• Molecular Weight: 512.45 g/mol
• Exact Mass: 510.99
• IUPAC Name: 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H18BrNO3S2/c1-28-21-13-17(9-12-20(21)29-15-16-7-10-18(25)11-8-16)14-22-23(27)26(24(30)31-22)19-5-3-2-4-6-19/h2-14H,15H2,1H3
• InChIKey: DIKRLJDUOAEHTA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5181069) is 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc(Br)cc1.

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

The InChIKey is DIKRLJDUOAEHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3S2/c1-28-21-13-17(9-12-20(21)29-15-16-7-10-18(25)11-8-16)14-22-23(27)26(24(30)31-22)19-5-3-2-4-6-19/h2-14H,15H2,1H3.

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

5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.45 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5181069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).