2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid

C24H20N4O7S — CID 87579740

About 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 87579740) has the molecular formula C24H20N4O7S and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 87579740
• Molecular Formula: C24H20N4O7S
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.11
• IUPAC Name: 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ccccc1CC(C(=O)Nc1nc(C(=O)O)cs1)N1C(=O)NC(c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C24H20N4O7S/c1-12-4-2-3-5-13(12)8-16(20(29)27-23-25-15(10-36-23)22(31)32)28-21(30)19(26-24(28)33)14-6-7-17-18(9-14)35-11-34-17/h2-7,9-10,16,19H,8,11H2,1H3,(H,26,33)(H,31,32)(H,25,27,29)
• InChIKey: ZRLTXYHCBWSYOK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid (CID 87579740) is 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid is Cc1ccccc1CC(C(=O)Nc1nc(C(=O)O)cs1)N1C(=O)NC(c2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZRLTXYHCBWSYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O7S/c1-12-4-2-3-5-13(12)8-16(20(29)27-23-25-15(10-36-23)22(31)32)28-21(30)19(26-24(28)33)14-6-7-17-18(9-14)35-11-34-17/h2-7,9-10,16,19H,8,11H2,1H3,(H,26,33)(H,31,32)(H,25,27,29).

What are the key properties of 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 508.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87579740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).