5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H23BrN2O3S2 — CID 76609085

About 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 76609085) has the molecular formula C31H23BrN2O3S2 and a molecular weight of 615.57 g/mol. Its IUPAC name is 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 76609085
• Molecular Formula: C31H23BrN2O3S2
• Molecular Weight: 615.57 g/mol
• Exact Mass: 614.03
• IUPAC Name: 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)SC1=Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1OCc1ccccc1Br
• InChI: InChI=1S/C31H23BrN2O3S2/c32-25-10-4-1-7-21(25)19-37-28-18-22(14-13-20(28)17-29-30(35)33-31(38)39-29)36-16-15-34-26-11-5-2-8-23(26)24-9-3-6-12-27(24)34/h1-14,17-18H,15-16,19H2,(H,33,35,38)
• InChIKey: UNPCWBJBWXIARI-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 76609085) is 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1OCc1ccccc1Br.

What is the InChIKey of 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UNPCWBJBWXIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN2O3S2/c32-25-10-4-1-7-21(25)19-37-28-18-22(14-13-20(28)17-29-30(35)33-31(38)39-29)36-16-15-34-26-11-5-2-8-23(26)24-9-3-6-12-27(24)34/h1-14,17-18H,15-16,19H2,(H,33,35,38).

What are the key properties of 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 615.57 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2-bromophenyl)methoxy]-4-(2-carbazol-9-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 76609085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).