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

C22H15ClN4O6S2 — CID 71265660

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

3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid (PubChem CID 71265660) has the molecular formula C22H15ClN4O6S2 and a molecular weight of 530.97 g/mol. Its IUPAC name is 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid
• PubChem CID: 71265660
• Molecular Formula: C22H15ClN4O6S2
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.01
• IUPAC Name: 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid
• SMILES: CC(OC(=O)Nc1conc1C#Cc1nc2sc(C3(C(=O)O)COC3)nc2s1)c1ccccc1Cl
• InChI: InChI=1S/C22H15ClN4O6S2/c1-11(12-4-2-3-5-13(12)23)33-21(30)24-15-8-32-27-14(15)6-7-16-25-17-18(34-16)26-19(35-17)22(20(28)29)9-31-10-22/h2-5,8,11H,9-10H2,1H3,(H,24,30)(H,28,29)
• InChIKey: RCZCFAJYQPBZKU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 136.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
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 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid?

The IUPAC name of 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid (CID 71265660) is 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid.

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

The canonical SMILES for 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid is CC(OC(=O)Nc1conc1C#Cc1nc2sc(C3(C(=O)O)COC3)nc2s1)c1ccccc1Cl.

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

The InChIKey is RCZCFAJYQPBZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O6S2/c1-11(12-4-2-3-5-13(12)23)33-21(30)24-15-8-32-27-14(15)6-7-16-25-17-18(34-16)26-19(35-17)22(20(28)29)9-31-10-22/h2-5,8,11H,9-10H2,1H3,(H,24,30)(H,28,29).

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

3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid has a molecular weight of 530.97 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]oxetane-3-carboxylic acid is sourced from PubChem (CID 71265660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).