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

C23H17ClN4O6S — CID 71265332

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

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265332) has the molecular formula C23H17ClN4O6S and a molecular weight of 512.93 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265332
• Molecular Formula: C23H17ClN4O6S
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.06
• IUPAC Name: 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1snc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C23H17ClN4O6S/c1-11(13-5-3-4-6-14(13)24)32-22(31)26-17-12(2)35-28-15(17)7-8-16-25-18-19(33-16)34-20(27-18)23(9-10-23)21(29)30/h3-6,11H,9-10H2,1-2H3,(H,26,31)(H,29,30)
• InChIKey: BETSXAZJCQFKEP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265332) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1snc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl.

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

The InChIKey is BETSXAZJCQFKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O6S/c1-11(13-5-3-4-6-14(13)24)32-22(31)26-17-12(2)35-28-15(17)7-8-16-25-18-19(33-16)34-20(27-18)23(9-10-23)21(29)30/h3-6,11H,9-10H2,1-2H3,(H,26,31)(H,29,30).

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

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 512.93 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).