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

C22H14Cl2N4O5S2 — CID 89448492

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

1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448492) has the molecular formula C22H14Cl2N4O5S2 and a molecular weight of 549.42 g/mol. Its IUPAC name is 1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89448492
• Molecular Formula: C22H14Cl2N4O5S2
• Molecular Weight: 549.42 g/mol
• Exact Mass: 547.98
• IUPAC Name: 1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(Cl)noc1C#Cc1nc2sc(C3(C(=O)O)CC3)nc2s1)c1ccccc1Cl
• InChI: InChI=1S/C22H14Cl2N4O5S2/c1-10(11-4-2-3-5-12(11)23)32-21(31)26-15-13(33-28-16(15)24)6-7-14-25-17-18(34-14)27-19(35-17)22(8-9-22)20(29)30/h2-5,10H,8-9H2,1H3,(H,26,31)(H,29,30)
• InChIKey: DUARXOHUIOXCQY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 127.44 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	549.42
LogP ≤ 5	5.87
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-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 89448492) is 1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-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-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(Cl)noc1C#Cc1nc2sc(C3(C(=O)O)CC3)nc2s1)c1ccccc1Cl.

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

The InChIKey is DUARXOHUIOXCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O5S2/c1-10(11-4-2-3-5-12(11)23)32-21(31)26-15-13(33-28-16(15)24)6-7-14-25-17-18(34-14)27-19(35-17)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-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 549.42 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).