N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide

C26H20Br2N2O4S2 — CID 19201096

About N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide

N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide (PubChem CID 19201096) has the molecular formula C26H20Br2N2O4S2 and a molecular weight of 648.40 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
• PubChem CID: 19201096
• Molecular Formula: C26H20Br2N2O4S2
• Molecular Weight: 648.40 g/mol
• Exact Mass: 645.92
• IUPAC Name: N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc(Br)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C26H20Br2N2O4S2/c1-15-6-3-4-9-19(15)24(31)29-30-25(32)22(36-26(30)35)13-17-11-20(28)23(21(12-17)33-2)34-14-16-7-5-8-18(27)10-16/h3-13H,14H2,1-2H3,(H,29,31)/b22-13+
• InChIKey: UULFYURLMJSUTD-LPYMAVHISA-N
• XLogP: 6.65
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.40
LogP ≤ 5	6.65
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 N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide (CID 19201096) is N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc(Br)c1OCc1cccc(Br)c1.

What is the InChIKey of N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide?

The InChIKey is UULFYURLMJSUTD-LPYMAVHISA-N. The full InChI is InChI=1S/C26H20Br2N2O4S2/c1-15-6-3-4-9-19(15)24(31)29-30-25(32)22(36-26(30)35)13-17-11-20(28)23(21(12-17)33-2)34-14-16-7-5-8-18(27)10-16/h3-13H,14H2,1-2H3,(H,29,31)/b22-13+.

What are the key properties of N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide?

N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide has a molecular weight of 648.40 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 19201096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).