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

C21H14ClN5O6S — CID 71267026

About 1-[2-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71267026) has the molecular formula C21H14ClN5O6S and a molecular weight of 499.89 g/mol. Its IUPAC name is 1-[2-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71267026
• Molecular Formula: C21H14ClN5O6S
• Molecular Weight: 499.89 g/mol
• Exact Mass: 499.04
• IUPAC Name: 1-[2-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Nc1snc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1Cl
• InChI: InChI=1S/C21H14ClN5O6S/c22-11-4-2-1-3-10(11)9-31-20(30)25-14-12(27-34-15(14)23)5-6-13-24-16-17(32-13)33-18(26-16)21(7-8-21)19(28)29/h1-4H,7-9,23H2,(H,25,30)(H,28,29)
• InChIKey: FBIQDNBRKNCMBZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 166.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.89
LogP ≤ 5	3.77
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-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71267026) is 1-[2-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Nc1snc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1Cl.

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

The InChIKey is FBIQDNBRKNCMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O6S/c22-11-4-2-1-3-10(11)9-31-20(30)25-14-12(27-34-15(14)23)5-6-13-24-16-17(32-13)33-18(26-16)21(7-8-21)19(28)29/h1-4H,7-9,23H2,(H,25,30)(H,28,29).

What are the key properties of 1-[2-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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 499.89 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-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 71267026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).