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

C23H19N5O6S — CID 71265699

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

1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265699) has the molecular formula C23H19N5O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265699
• Molecular Formula: C23H19N5O6S
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.11
• IUPAC Name: 1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1c(N)nsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1
• InChI: InChI=1S/C23H19N5O6S/c1-11-5-3-4-6-13(11)12(2)32-22(31)26-16-14(35-28-17(16)24)7-8-15-25-18-19(33-15)27-20(34-18)23(9-10-23)21(29)30/h3-6,12H,9-10H2,1-2H3,(H2,24,28)(H,26,31)(H,29,30)
• InChIKey: ZNCCLQBLMGICLY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 166.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265699) is 1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(N)nsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1.

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

The InChIKey is ZNCCLQBLMGICLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6S/c1-11-5-3-4-6-13(11)12(2)32-22(31)26-16-14(35-28-17(16)24)7-8-15-25-18-19(33-15)27-20(34-18)23(9-10-23)21(29)30/h3-6,12H,9-10H2,1-2H3,(H2,24,28)(H,26,31)(H,29,30).

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

1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 493.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-amino-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).