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

C26H21BrN2O4S2 — CID 19200910

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

N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 19200910) has the molecular formula C26H21BrN2O4S2 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 19200910
• Molecular Formula: C26H21BrN2O4S2
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.01
• IUPAC Name: N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCc1cccc(Br)c1
• InChI: InChI=1S/C26H21BrN2O4S2/c1-16-6-9-19(10-7-16)24(30)28-29-25(31)23(35-26(29)34)14-17-8-11-21(22(13-17)32-2)33-15-18-4-3-5-20(27)12-18/h3-14H,15H2,1-2H3,(H,28,30)/b23-14+
• InChIKey: ATSXNZFTPXLZNM-OEAKJJBVSA-N
• XLogP: 5.89
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	5.89
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-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 19200910) is N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCc1cccc(Br)c1.

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

The InChIKey is ATSXNZFTPXLZNM-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21BrN2O4S2/c1-16-6-9-19(10-7-16)24(30)28-29-25(31)23(35-26(29)34)14-17-8-11-21(22(13-17)32-2)33-15-18-4-3-5-20(27)12-18/h3-14H,15H2,1-2H3,(H,28,30)/b23-14+.

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

N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 569.50 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 19200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).