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

C22H15ClN4O5S2 — CID 89447968

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

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89447968) has the molecular formula C22H15ClN4O5S2 and a molecular weight of 514.97 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89447968
• Molecular Formula: C22H15ClN4O5S2
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.02
• IUPAC Name: 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1conc1C#Cc1nc2sc(C3(C(=O)O)CC3)nc2s1)c1ccccc1Cl
• InChI: InChI=1S/C22H15ClN4O5S2/c1-11(12-4-2-3-5-13(12)23)32-21(30)24-15-10-31-27-14(15)6-7-16-25-17-18(33-16)26-19(34-17)22(8-9-22)20(28)29/h2-5,10-11H,8-9H2,1H3,(H,24,30)(H,28,29)
• InChIKey: MKIKIHSYOAUDAM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	5.22
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]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 89447968) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1conc1C#Cc1nc2sc(C3(C(=O)O)CC3)nc2s1)c1ccccc1Cl.

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

The InChIKey is MKIKIHSYOAUDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O5S2/c1-11(12-4-2-3-5-13(12)23)32-21(30)24-15-10-31-27-14(15)6-7-16-25-17-18(33-16)26-19(34-17)22(8-9-22)20(28)29/h2-5,10-11H,8-9H2,1H3,(H,24,30)(H,28,29).

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

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 514.97 g/mol, XLogP of 5.22, 5 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]-1,2-oxazol-3-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89447968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).