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

C23H18N4O6S — CID 71265385

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

1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265385) has the molecular formula C23H18N4O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is 1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265385
• Molecular Formula: C23H18N4O6S
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.09
• IUPAC Name: 1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C23H18N4O6S/c1-12-17(25-22(30)31-13(2)14-6-4-3-5-7-14)15(34-27-12)8-9-16-24-18-19(32-16)33-20(26-18)23(10-11-23)21(28)29/h3-7,13H,10-11H2,1-2H3,(H,25,30)(H,28,29)
• InChIKey: BHDBEYZKHGYXGT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	4.41
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-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265385) is 1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-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-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1nsc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1.

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

The InChIKey is BHDBEYZKHGYXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6S/c1-12-17(25-22(30)31-13(2)14-6-4-3-5-7-14)15(34-27-12)8-9-16-24-18-19(32-16)33-20(26-18)23(10-11-23)21(28)29/h3-7,13H,10-11H2,1-2H3,(H,25,30)(H,28,29).

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

1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 478.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).