3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid

C29H27N3O3S — CID 142190928

About 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid

3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid (PubChem CID 142190928) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid
• PubChem CID: 142190928
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid
• SMILES: [H]/N=C(/c1sc(-c2ccc(C)cc2)nc1C)N1COc2ccc(-c3cccc(CCC(=O)O)c3)cc2C1
• InChI: InChI=1S/C29H27N3O3S/c1-18-6-9-21(10-7-18)29-31-19(2)27(36-29)28(30)32-16-24-15-23(11-12-25(24)35-17-32)22-5-3-4-20(14-22)8-13-26(33)34/h3-7,9-12,14-15,30H,8,13,16-17H2,1-2H3,(H,33,34)/b30-28-
• InChIKey: RGTKEBGYKYARKL-HYOGKJQXSA-N
• XLogP: 6.29
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid (CID 142190928) is 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid is [H]/N=C(/c1sc(-c2ccc(C)cc2)nc1C)N1COc2ccc(-c3cccc(CCC(=O)O)c3)cc2C1.

What is the InChIKey of 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid?

The InChIKey is RGTKEBGYKYARKL-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-18-6-9-21(10-7-18)29-31-19(2)27(36-29)28(30)32-16-24-15-23(11-12-25(24)35-17-32)22-5-3-4-20(14-22)8-13-26(33)34/h3-7,9-12,14-15,30H,8,13,16-17H2,1-2H3,(H,33,34)/b30-28-.

What are the key properties of 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid?

3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid has a molecular weight of 497.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboximidoyl]-2,4-dihydro-1,3-benzoxazin-6-yl]phenyl]propanoic acid is sourced from PubChem (CID 142190928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).