2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide

C22H27N5O6S — CID 84583195

About 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide

2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide (PubChem CID 84583195) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide
• PubChem CID: 84583195
• Molecular Formula: C22H27N5O6S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.17
• IUPAC Name: 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide
• SMILES: CNC(=O)NC(=O)Cn1c(=O)/c(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)s/c1=C\C(=O)C(C)(C)C
• InChI: InChI=1S/C22H27N5O6S/c1-22(2,3)17(28)11-19-26(12-18(29)24-21(31)23-4)20(30)16(34-19)10-13-7-8-14(25(5)6)15(9-13)27(32)33/h7-11H,12H2,1-6H3,(H2,23,24,29,31)/b16-10-,19-11-
• InChIKey: HLTJJEKRIOVMQD-UBPKGZPWSA-N
• XLogP: 0.56
• TPSA: 143.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide?

The IUPAC name of 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide (CID 84583195) is 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide.

What is the SMILES notation for 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide?

The canonical SMILES for 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)Cn1c(=O)/c(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)s/c1=C\C(=O)C(C)(C)C.

What is the InChIKey of 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide?

The InChIKey is HLTJJEKRIOVMQD-UBPKGZPWSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-22(2,3)17(28)11-19-26(12-18(29)24-21(31)23-4)20(30)16(34-19)10-13-7-8-14(25(5)6)15(9-13)27(32)33/h7-11H,12H2,1-6H3,(H2,23,24,29,31)/b16-10-,19-11-.

What are the key properties of 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide?

2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 84583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).