3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

C27H24N4O5S — CID 142846224

About 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 142846224) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
• PubChem CID: 142846224
• Molecular Formula: C27H24N4O5S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.15
• IUPAC Name: 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
• InChI: InChI=1S/C27H24N4O5S/c1-18-2-10-22(11-3-18)30(16-19-4-6-21(7-5-19)26(34)28-15-14-25(32)33)27-29-24(17-37-27)20-8-12-23(13-9-20)31(35)36/h2-13,17H,14-16H2,1H3,(H,28,34)(H,32,33)
• InChIKey: GJCCPSDVRPVFSL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 142846224) is 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is Cc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.

What is the InChIKey of 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

The InChIKey is GJCCPSDVRPVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-18-2-10-22(11-3-18)30(16-19-4-6-21(7-5-19)26(34)28-15-14-25(32)33)27-29-24(17-37-27)20-8-12-23(13-9-20)31(35)36/h2-13,17H,14-16H2,1H3,(H,28,34)(H,32,33).

What are the key properties of 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?

3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 516.58 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142846224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).