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

C24H23BrN2O4S2 — CID 126265173

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

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 126265173) has the molecular formula C24H23BrN2O4S2 and a molecular weight of 547.50 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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide
• PubChem CID: 126265173
• Molecular Formula: C24H23BrN2O4S2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.03
• 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-(2,6-dimethylphenyl)acetamide
• SMILES: C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3c(C)cccc3C)c(OC)c2)SC1=S
• InChI: InChI=1S/C24H23BrN2O4S2/c1-5-9-27-23(29)19(33-24(27)32)12-16-10-17(25)22(18(11-16)30-4)31-13-20(28)26-21-14(2)7-6-8-15(21)3/h5-8,10-12H,1,9,13H2,2-4H3,(H,26,28)/b19-12-
• InChIKey: YSYWEWBLWPVLJE-UNOMPAQXSA-N
• XLogP: 5.48
• 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	547.50
LogP ≤ 5	5.48
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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide (CID 126265173) is 2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide is C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3c(C)cccc3C)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-(2,6-dimethylphenyl)acetamide?

The InChIKey is YSYWEWBLWPVLJE-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H23BrN2O4S2/c1-5-9-27-23(29)19(33-24(27)32)12-16-10-17(25)22(18(11-16)30-4)31-13-20(28)26-21-14(2)7-6-8-15(21)3/h5-8,10-12H,1,9,13H2,2-4H3,(H,26,28)/b19-12-.

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-(2,6-dimethylphenyl)acetamide?

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 547.50 g/mol, XLogP of 5.48, 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-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126265173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).