acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

C26H27N5O7S — CID 146053085

About acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 146053085) has the molecular formula C26H27N5O7S and a molecular weight of 553.60 g/mol. Its IUPAC name is acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 146053085
• Molecular Formula: C26H27N5O7S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.16
• IUPAC Name: acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: CC(=O)O.Cc1ccc(NC(=O)CC2S/C(=N\C(c3ccc(C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1
• InChI: InChI=1S/C24H23N5O5S.C2H4O2/c1-12-3-7-14(8-4-12)19(18-21(32)27-23(34)28-22(18)33)26-24-29-20(31)16(35-24)11-17(30)25-15-9-5-13(2)6-10-15;1-2(3)4/h3-10,16,19H,11H2,1-2H3,(H,25,30)(H,26,29,31)(H3,27,28,32,33,34);1H3,(H,3,4)
• InChIKey: IJMJCQHHCBEVIN-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 193.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 146053085) is acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is CC(=O)O.Cc1ccc(NC(=O)CC2S/C(=N\C(c3ccc(C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1.

What is the InChIKey of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is IJMJCQHHCBEVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S.C2H4O2/c1-12-3-7-14(8-4-12)19(18-21(32)27-23(34)28-22(18)33)26-24-29-20(31)16(35-24)11-17(30)25-15-9-5-13(2)6-10-15;1-2(3)4/h3-10,16,19H,11H2,1-2H3,(H,25,30)(H,26,29,31)(H3,27,28,32,33,34);1H3,(H,3,4).

What are the key properties of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 553.60 g/mol, XLogP of 2.18, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 146053085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).