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

C22H16ClN5O6S — CID 71265671

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

1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265671) has the molecular formula C22H16ClN5O6S and a molecular weight of 513.92 g/mol. Its IUPAC name is 1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265671
• Molecular Formula: C22H16ClN5O6S
• Molecular Weight: 513.92 g/mol
• Exact Mass: 513.05
• IUPAC Name: 1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(N)nsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1)c1ccccc1Cl
• InChI: InChI=1S/C22H16ClN5O6S/c1-10(11-4-2-3-5-12(11)23)32-21(31)26-15-13(35-28-16(15)24)6-7-14-25-17-18(33-14)27-19(34-17)22(8-9-22)20(29)30/h2-5,10H,8-9H2,1H3,(H2,24,28)(H,26,31)(H,29,30)
• InChIKey: KZBCMMWKIJHMKP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 166.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.92
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265671) is 1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(N)nsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1)c1ccccc1Cl.

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

The InChIKey is KZBCMMWKIJHMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O6S/c1-10(11-4-2-3-5-12(11)23)32-21(31)26-15-13(35-28-16(15)24)6-7-14-25-17-18(33-14)27-19(34-17)22(8-9-22)20(29)30/h2-5,10H,8-9H2,1H3,(H2,24,28)(H,26,31)(H,29,30).

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

1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 513.92 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-amino-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).