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

C22H14Cl2N4O6S — CID 89448541

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

1-[2-[2-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448541) has the molecular formula C22H14Cl2N4O6S and a molecular weight of 533.35 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89448541
• Molecular Formula: C22H14Cl2N4O6S
• Molecular Weight: 533.35 g/mol
• Exact Mass: 532.00
• IUPAC Name: 1-[2-[2-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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)nsc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C22H14Cl2N4O6S/c1-10(11-4-2-3-5-12(11)23)32-21(31)26-15-13(28-35-16(15)24)6-7-14-25-17-18(33-14)34-19(27-17)22(8-9-22)20(29)30/h2-5,10H,8-9H2,1H3,(H,26,31)(H,29,30)
• InChIKey: JJZAXNVLSRGUAS-UHFFFAOYSA-N
• XLogP: 5.40
• 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	533.35
LogP ≤ 5	5.40
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-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 89448541) is 1-[2-[2-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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)nsc1Cl)c1ccccc1Cl.

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

The InChIKey is JJZAXNVLSRGUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O6S/c1-10(11-4-2-3-5-12(11)23)32-21(31)26-15-13(28-35-16(15)24)6-7-14-25-17-18(33-14)34-19(27-17)22(8-9-22)20(29)30/h2-5,10H,8-9H2,1H3,(H,26,31)(H,29,30).

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

1-[2-[2-[5-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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 533.35 g/mol, XLogP of 5.40, 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-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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 89448541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).