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

C25H19ClN4O6S — CID 71265391

About 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265391) has the molecular formula C25H19ClN4O6S and a molecular weight of 538.97 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265391
• Molecular Formula: C25H19ClN4O6S
• Molecular Weight: 538.97 g/mol
• Exact Mass: 538.07
• IUPAC Name: 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)c1ccccc1Cl
• InChI: InChI=1S/C25H19ClN4O6S/c1-12(14-4-2-3-5-15(14)26)34-24(33)28-18-16(30-37-19(18)13-6-7-13)8-9-17-27-20-21(35-17)36-22(29-20)25(10-11-25)23(31)32/h2-5,12-13H,6-7,10-11H2,1H3,(H,28,33)(H,31,32)
• InChIKey: VFWGHBVIQSYSHP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.97
LogP ≤ 5	5.63
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-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265391) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)c1ccccc1Cl.

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

The InChIKey is VFWGHBVIQSYSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O6S/c1-12(14-4-2-3-5-15(14)26)34-24(33)28-18-16(30-37-19(18)13-6-7-13)8-9-17-27-20-21(35-17)36-22(29-20)25(10-11-25)23(31)32/h2-5,12-13H,6-7,10-11H2,1H3,(H,28,33)(H,31,32).

What are the key properties of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-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 538.97 g/mol, XLogP of 5.63, 6 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-cyclopropyl-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 71265391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).