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

C22H20BrClN2O4S2 — CID 126258453

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

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126258453) has the molecular formula C22H20BrClN2O4S2 and a molecular weight of 555.90 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-(2-chlorophenyl)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-(2-chlorophenyl)acetamide
• PubChem CID: 126258453
• Molecular Formula: C22H20BrClN2O4S2
• Molecular Weight: 555.90 g/mol
• Exact Mass: 553.97
• 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-(2-chlorophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H20BrClN2O4S2/c1-12(2)26-21(28)18(32-22(26)31)10-13-8-14(23)20(17(9-13)29-3)30-11-19(27)25-16-7-5-4-6-15(16)24/h4-10,12H,11H2,1-3H3,(H,25,27)/b18-10-
• InChIKey: XBHAVEYPTKNQSJ-ZDLGFXPLSA-N
• XLogP: 5.74
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	5.74
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 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)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-(2-chlorophenyl)acetamide (CID 126258453) is 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)acetamide is COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1Cl.

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-(2-chlorophenyl)acetamide?

The InChIKey is XBHAVEYPTKNQSJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H20BrClN2O4S2/c1-12(2)26-21(28)18(32-22(26)31)10-13-8-14(23)20(17(9-13)29-3)30-11-19(27)25-16-7-5-4-6-15(16)24/h4-10,12H,11H2,1-3H3,(H,25,27)/b18-10-.

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-(2-chlorophenyl)acetamide?

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 555.90 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126258453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).