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

C22H15ClN4O6S — CID 71265334

About 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-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-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265334) has the molecular formula C22H15ClN4O6S and a molecular weight of 498.90 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-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-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265334
• Molecular Formula: C22H15ClN4O6S
• Molecular Weight: 498.90 g/mol
• Exact Mass: 498.04
• IUPAC Name: 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-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)c1ccccc1
• InChI: InChI=1S/C22H15ClN4O6S/c1-11(12-5-3-2-4-6-12)31-21(30)25-15-13(27-34-16(15)23)7-8-14-24-17-18(32-14)33-19(26-17)22(9-10-22)20(28)29/h2-6,11H,9-10H2,1H3,(H,25,30)(H,28,29)
• InChIKey: ZCBBVGWWEXRTQR-UHFFFAOYSA-N
• XLogP: 4.75
• 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	498.90
LogP ≤ 5	4.75
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-phenylethoxycarbonylamino)-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-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265334) is 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-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-phenylethoxycarbonylamino)-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-phenylethoxycarbonylamino)-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)c1ccccc1.

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

The InChIKey is ZCBBVGWWEXRTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O6S/c1-11(12-5-3-2-4-6-12)31-21(30)25-15-13(27-34-16(15)23)7-8-14-24-17-18(32-14)33-19(26-17)22(9-10-22)20(28)29/h2-6,11H,9-10H2,1H3,(H,25,30)(H,28,29).

What are the key properties of 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-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-phenylethoxycarbonylamino)-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 498.90 g/mol, XLogP of 4.75, 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-phenylethoxycarbonylamino)-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 71265334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).