1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C20H16ClN5O6S — CID 71265668

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

1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265668) has the molecular formula C20H16ClN5O6S and a molecular weight of 489.90 g/mol. Its IUPAC name is 1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265668
• Molecular Formula: C20H16ClN5O6S
• Molecular Weight: 489.90 g/mol
• Exact Mass: 489.05
• IUPAC Name: 1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(N)nsc1-c1nc2nc(C3(C(=O)O)CC3)oc2o1)c1ccccc1Cl
• InChI: InChI=1S/C20H16ClN5O6S/c1-8(9-4-2-3-5-10(9)21)30-19(29)23-11-12(33-26-13(11)22)15-24-14-16(31-15)32-17(25-14)20(6-7-20)18(27)28/h2-5,8H,6-7H2,1H3,(H2,22,26)(H,23,29)(H,27,28)
• InChIKey: IOLYQAASTIRYOI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 166.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.90
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265668) is 1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(N)nsc1-c1nc2nc(C3(C(=O)O)CC3)oc2o1)c1ccccc1Cl.

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

The InChIKey is IOLYQAASTIRYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O6S/c1-8(9-4-2-3-5-10(9)21)30-19(29)23-11-12(33-26-13(11)22)15-24-14-16(31-15)32-17(25-14)20(6-7-20)18(27)28/h2-5,8H,6-7H2,1H3,(H2,22,26)(H,23,29)(H,27,28).

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

1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 489.90 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).