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

C24H20N4O6S — CID 71265343

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

1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265343) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265343
• Molecular Formula: C24H20N4O6S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.11
• IUPAC Name: 1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)nsc1C
• InChI: InChI=1S/C24H20N4O6S/c1-12-6-4-5-7-15(12)13(2)32-23(31)26-18-14(3)35-28-16(18)8-9-17-25-19-20(33-17)27-21(34-19)24(10-11-24)22(29)30/h4-7,13H,10-11H2,1-3H3,(H,26,31)(H,29,30)
• InChIKey: SGGHXWAWJJVSSH-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.71
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-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265343) is 1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-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-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)nsc1C.

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

The InChIKey is SGGHXWAWJJVSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-12-6-4-5-7-15(12)13(2)32-23(31)26-18-14(3)35-28-16(18)8-9-17-25-19-20(33-17)27-21(34-19)24(10-11-24)22(29)30/h4-7,13H,10-11H2,1-3H3,(H,26,31)(H,29,30).

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

1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 492.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).