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

C22H17BrCl2N2O4S2 — CID 126236558

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

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 126236558) has the molecular formula C22H17BrCl2N2O4S2 and a molecular weight of 588.33 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 126236558
• Molecular Formula: C22H17BrCl2N2O4S2
• Molecular Weight: 588.33 g/mol
• Exact Mass: 585.92
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• SMILES: C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)SC1=S
• InChI: InChI=1S/C22H17BrCl2N2O4S2/c1-3-6-27-21(29)18(33-22(27)32)9-12-7-14(23)20(17(8-12)30-2)31-11-19(28)26-13-4-5-15(24)16(25)10-13/h3-5,7-10H,1,6,11H2,2H3,(H,26,28)/b18-9-
• InChIKey: CGSNMECNRMGJNF-NVMNQCDNSA-N
• XLogP: 6.17
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.33
LogP ≤ 5	6.17
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': 'isolated_alkene', '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-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (CID 126236558) is 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)SC1=S.

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

The InChIKey is CGSNMECNRMGJNF-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H17BrCl2N2O4S2/c1-3-6-27-21(29)18(33-22(27)32)9-12-7-14(23)20(17(8-12)30-2)31-11-19(28)26-13-4-5-15(24)16(25)10-13/h3-5,7-10H,1,6,11H2,2H3,(H,26,28)/b18-9-.

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

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 588.33 g/mol, XLogP of 6.17, 8 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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 126236558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).