2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid

C17H16ClFN4O5S — CID 88623472

About 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid

2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (PubChem CID 88623472) has the molecular formula C17H16ClFN4O5S and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
• PubChem CID: 88623472
• Molecular Formula: C17H16ClFN4O5S
• Molecular Weight: 442.86 g/mol
• Exact Mass: 442.05
• IUPAC Name: 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
• SMILES: Cc1onc(-c2c(F)cccc2Cl)c1-c1csc(NC(=O)C(=O)O)n1.NCCO
• InChI: InChI=1S/C15H9ClFN3O4S.C2H7NO/c1-6-10(9-5-25-15(18-9)19-13(21)14(22)23)12(20-24-6)11-7(16)3-2-4-8(11)17;3-1-2-4/h2-5H,1H3,(H,22,23)(H,18,19,21);4H,1-3H2
• InChIKey: FLRKSSKOOSTFQT-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.86
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (CID 88623472) is 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is Cc1onc(-c2c(F)cccc2Cl)c1-c1csc(NC(=O)C(=O)O)n1.NCCO.

What is the InChIKey of 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?

The InChIKey is FLRKSSKOOSTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O4S.C2H7NO/c1-6-10(9-5-25-15(18-9)19-13(21)14(22)23)12(20-24-6)11-7(16)3-2-4-8(11)17;3-1-2-4/h2-5H,1H3,(H,22,23)(H,18,19,21);4H,1-3H2.

What are the key properties of 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?

2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid has a molecular weight of 442.86 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;2-[[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 88623472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).