2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide

C24H25BrN2O5S2 — CID 126244583

About 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126244583) has the molecular formula C24H25BrN2O5S2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126244583
• Molecular Formula: C24H25BrN2O5S2
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.04
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)COc2c(Br)cc(/C=C3\SC(=S)N(C(C)C)C3=O)cc2OC)cc1
• InChI: InChI=1S/C24H25BrN2O5S2/c1-5-31-17-8-6-16(7-9-17)26-21(28)13-32-22-18(25)10-15(11-19(22)30-4)12-20-23(29)27(14(2)3)24(33)34-20/h6-12,14H,5,13H2,1-4H3,(H,26,28)/b20-12-
• InChIKey: ZJFMKMDDNYLMQO-NDENLUEZSA-N
• XLogP: 5.48
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide (CID 126244583) is 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)COc2c(Br)cc(/C=C3\SC(=S)N(C(C)C)C3=O)cc2OC)cc1.

What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is ZJFMKMDDNYLMQO-NDENLUEZSA-N. The full InChI is InChI=1S/C24H25BrN2O5S2/c1-5-31-17-8-6-16(7-9-17)26-21(28)13-32-22-18(25)10-15(11-19(22)30-4)12-20-23(29)27(14(2)3)24(33)34-20/h6-12,14H,5,13H2,1-4H3,(H,26,28)/b20-12-.

What are the key properties of 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 565.51 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126244583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).