4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C25H24N6O7S — CID 135936504

About 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 135936504) has the molecular formula C25H24N6O7S and a molecular weight of 552.57 g/mol. Its IUPAC name is 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• PubChem CID: 135936504
• Molecular Formula: C25H24N6O7S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.14
• IUPAC Name: 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• SMILES: CN(C)c1ccc(C(/N=C2/NC(=O)C(CC(=O)Nc3ccc(C(=O)O)cc3)S2)c2c(O)[nH]c(=O)[nH]c2=O)cc1
• InChI: InChI=1S/C25H24N6O7S/c1-31(2)15-9-5-12(6-10-15)19(18-21(34)28-24(38)29-22(18)35)27-25-30-20(33)16(39-25)11-17(32)26-14-7-3-13(4-8-14)23(36)37/h3-10,16,19H,11H2,1-2H3,(H,26,32)(H,36,37)(H,27,30,33)(H3,28,29,34,35,38)
• InChIKey: QVWTVBYFUXZKFA-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 197.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 135936504) is 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is CN(C)c1ccc(C(/N=C2/NC(=O)C(CC(=O)Nc3ccc(C(=O)O)cc3)S2)c2c(O)[nH]c(=O)[nH]c2=O)cc1.

What is the InChIKey of 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The InChIKey is QVWTVBYFUXZKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O7S/c1-31(2)15-9-5-12(6-10-15)19(18-21(34)28-24(38)29-22(18)35)27-25-30-20(33)16(39-25)11-17(32)26-14-7-3-13(4-8-14)23(36)37/h3-10,16,19H,11H2,1-2H3,(H,26,32)(H,36,37)(H,27,30,33)(H3,28,29,34,35,38).

What are the key properties of 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 552.57 g/mol, XLogP of 1.24, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 135936504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).