4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C30H29BrN2O4S2 — CID 19200809

About 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200809) has the molecular formula C30H29BrN2O4S2 and a molecular weight of 625.61 g/mol. Its IUPAC name is 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 19200809
• Molecular Formula: C30H29BrN2O4S2
• Molecular Weight: 625.61 g/mol
• Exact Mass: 624.08
• IUPAC Name: 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H29BrN2O4S2/c1-5-36-25-16-20(8-15-24(25)37-18-19-6-11-22(12-7-19)30(2,3)4)17-26-28(35)33(29(38)39-26)32-27(34)21-9-13-23(31)14-10-21/h6-17H,5,18H2,1-4H3,(H,32,34)/b26-17+
• InChIKey: ARQAQPCTOBLUBO-YZSQISJMSA-N
• XLogP: 7.27
• TPSA: 67.87 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	625.61
LogP ≤ 5	7.27
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 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200809) is 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is ARQAQPCTOBLUBO-YZSQISJMSA-N. The full InChI is InChI=1S/C30H29BrN2O4S2/c1-5-36-25-16-20(8-15-24(25)37-18-19-6-11-22(12-7-19)30(2,3)4)17-26-28(35)33(29(38)39-26)32-27(34)21-9-13-23(31)14-10-21/h6-17H,5,18H2,1-4H3,(H,32,34)/b26-17+.

What are the key properties of 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 625.61 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).