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

C24H25BrN2O4S2 — CID 126245749

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

N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126245749) has the molecular formula C24H25BrN2O4S2 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126245749
• Molecular Formula: C24H25BrN2O4S2
• Molecular Weight: 549.51 g/mol
• Exact Mass: 548.04
• IUPAC Name: N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C
• InChI: InChI=1S/C24H25BrN2O4S2/c1-13(2)27-23(29)20(33-24(27)32)11-16-6-7-18(19(10-16)30-5)31-12-21(28)26-22-14(3)8-17(25)9-15(22)4/h6-11,13H,12H2,1-5H3,(H,26,28)/b20-11-
• InChIKey: HHADZIXTSAGUOD-JAIQZWGSSA-N
• XLogP: 5.70
• 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	549.51
LogP ≤ 5	5.70
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 N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126245749) is N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C.

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

The InChIKey is HHADZIXTSAGUOD-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H25BrN2O4S2/c1-13(2)27-23(29)20(33-24(27)32)11-16-6-7-18(19(10-16)30-5)31-12-21(28)26-22-14(3)8-17(25)9-15(22)4/h6-11,13H,12H2,1-5H3,(H,26,28)/b20-11-.

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

N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 549.51 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126245749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).