2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

C26H29BrN2O4S2 — CID 126248251

About 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126248251) has the molecular formula C26H29BrN2O4S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126248251
• Molecular Formula: C26H29BrN2O4S2
• Molecular Weight: 577.57 g/mol
• Exact Mass: 576.08
• IUPAC Name: 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCCCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)SC1=S
• InChI: InChI=1S/C26H29BrN2O4S2/c1-5-7-10-29-25(31)22(35-26(29)34)14-18-12-20(27)24(21(13-18)32-6-2)33-15-23(30)28-19-9-8-16(3)17(4)11-19/h8-9,11-14H,5-7,10,15H2,1-4H3,(H,28,30)/b22-14-
• InChIKey: UHVBBDOTYUKJAV-HMAPJEAMSA-N
• XLogP: 6.48
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	6.48
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': '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-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126248251) is 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is CCCCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)SC1=S.

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

The InChIKey is UHVBBDOTYUKJAV-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H29BrN2O4S2/c1-5-7-10-29-25(31)22(35-26(29)34)14-18-12-20(27)24(21(13-18)32-6-2)33-15-23(30)28-19-9-8-16(3)17(4)11-19/h8-9,11-14H,5-7,10,15H2,1-4H3,(H,28,30)/b22-14-.

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

2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 577.57 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126248251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).