3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid

C23H22ClN5O9S — CID 71266928

About 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid

3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid (PubChem CID 71266928) has the molecular formula C23H22ClN5O9S and a molecular weight of 579.98 g/mol. Its IUPAC name is 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid
• PubChem CID: 71266928
• Molecular Formula: C23H22ClN5O9S
• Molecular Weight: 579.98 g/mol
• Exact Mass: 579.08
• IUPAC Name: 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid
• SMILES: Cc1onc(Cc2nc3oc(C4(C(=O)O)CN(S(C)(=O)=O)C4)nc3o2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C23H22ClN5O9S/c1-11(13-6-4-5-7-14(13)24)35-22(32)26-17-12(2)38-28-15(17)8-16-25-18-19(36-16)27-20(37-18)23(21(30)31)9-29(10-23)39(3,33)34/h4-7,11H,8-10H2,1-3H3,(H,26,32)(H,30,31)
• InChIKey: KZBNTDXEJVZXDS-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 191.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.98
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?

The IUPAC name of 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid (CID 71266928) is 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?

The canonical SMILES for 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid is Cc1onc(Cc2nc3oc(C4(C(=O)O)CN(S(C)(=O)=O)C4)nc3o2)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?

The InChIKey is KZBNTDXEJVZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O9S/c1-11(13-6-4-5-7-14(13)24)35-22(32)26-17-12(2)38-28-15(17)8-16-25-18-19(36-16)27-20(37-18)23(21(30)31)9-29(10-23)39(3,33)34/h4-7,11H,8-10H2,1-3H3,(H,26,32)(H,30,31).

What are the key properties of 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?

3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid has a molecular weight of 579.98 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]methyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid is sourced from PubChem (CID 71266928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).