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

C24H24N2O5S — CID 142176240

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

2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid (PubChem CID 142176240) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid
• PubChem CID: 142176240
• Molecular Formula: C24H24N2O5S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.14
• IUPAC Name: 2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid
• SMILES: CCOC(Cc1ccc2c(c1)CN(C(=O)c1sc(-c3ccccc3)nc1C)CO2)C(=O)O
• InChI: InChI=1S/C24H24N2O5S/c1-3-30-20(24(28)29)12-16-9-10-19-18(11-16)13-26(14-31-19)23(27)21-15(2)25-22(32-21)17-7-5-4-6-8-17/h4-11,20H,3,12-14H2,1-2H3,(H,28,29)
• InChIKey: FHPXRRCTAORSKV-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid (CID 142176240) is 2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid is CCOC(Cc1ccc2c(c1)CN(C(=O)c1sc(-c3ccccc3)nc1C)CO2)C(=O)O.

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

The InChIKey is FHPXRRCTAORSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-30-20(24(28)29)12-16-9-10-19-18(11-16)13-26(14-31-19)23(27)21-15(2)25-22(32-21)17-7-5-4-6-8-17/h4-11,20H,3,12-14H2,1-2H3,(H,28,29).

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

2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid has a molecular weight of 452.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid is sourced from PubChem (CID 142176240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).