2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C30H29BrN2O5S — CID 98391305

About 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 98391305) has the molecular formula C30H29BrN2O5S and a molecular weight of 609.54 g/mol. Its IUPAC name is 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 98391305
• Molecular Formula: C30H29BrN2O5S
• Molecular Weight: 609.54 g/mol
• Exact Mass: 608.10
• IUPAC Name: 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)Cn2c(=O)/c(=C\c3ccc(-c4ccccc4Br)o3)s/c2=C/C(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C30H29BrN2O5S/c1-30(2,3)26(34)16-28-33(18-27(35)32-17-19-9-11-20(37-4)12-10-19)29(36)25(39-28)15-21-13-14-24(38-21)22-7-5-6-8-23(22)31/h5-16H,17-18H2,1-4H3,(H,32,35)/b25-15+,28-16+
• InChIKey: DMVIDVGYZLVZKF-HDQOQCMRSA-N
• XLogP: 4.48
• TPSA: 90.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 98391305) is 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2c(=O)/c(=C\c3ccc(-c4ccccc4Br)o3)s/c2=C/C(=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is DMVIDVGYZLVZKF-HDQOQCMRSA-N. The full InChI is InChI=1S/C30H29BrN2O5S/c1-30(2,3)26(34)16-28-33(18-27(35)32-17-19-9-11-20(37-4)12-10-19)29(36)25(39-28)15-21-13-14-24(38-21)22-7-5-6-8-23(22)31/h5-16H,17-18H2,1-4H3,(H,32,35)/b25-15+,28-16+.

What are the key properties of 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 609.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 98391305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).