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

C22H19BrCl2N2O4S2 — CID 126237350

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

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 126237350) has the molecular formula C22H19BrCl2N2O4S2 and a molecular weight of 590.35 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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)acetamide
• PubChem CID: 126237350
• Molecular Formula: C22H19BrCl2N2O4S2
• Molecular Weight: 590.35 g/mol
• Exact Mass: 587.93
• 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-(3,4-dichlorophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H19BrCl2N2O4S2/c1-11(2)27-21(29)18(33-22(27)32)8-12-6-14(23)20(17(7-12)30-3)31-10-19(28)26-13-4-5-15(24)16(25)9-13/h4-9,11H,10H2,1-3H3,(H,26,28)/b18-8-
• InChIKey: IHUSFRZKMYKRJC-LSCVHKIXSA-N
• XLogP: 6.39
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.35
LogP ≤ 5	6.39
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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)acetamide (CID 126237350) is 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)acetamide is COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

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-(3,4-dichlorophenyl)acetamide?

The InChIKey is IHUSFRZKMYKRJC-LSCVHKIXSA-N. The full InChI is InChI=1S/C22H19BrCl2N2O4S2/c1-11(2)27-21(29)18(33-22(27)32)8-12-6-14(23)20(17(7-12)30-3)31-10-19(28)26-13-4-5-15(24)16(25)9-13/h4-9,11H,10H2,1-3H3,(H,26,28)/b18-8-.

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-(3,4-dichlorophenyl)acetamide?

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 590.35 g/mol, XLogP of 6.39, 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-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 126237350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).