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

C21H13ClN4O6S — CID 71265335

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

1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265335) has the molecular formula C21H13ClN4O6S and a molecular weight of 484.88 g/mol. Its IUPAC name is 1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265335
• Molecular Formula: C21H13ClN4O6S
• Molecular Weight: 484.88 g/mol
• Exact Mass: 484.02
• IUPAC Name: 1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1csnc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1)OCc1ccccc1Cl
• InChI: InChI=1S/C21H13ClN4O6S/c22-12-4-2-1-3-11(12)9-30-20(29)23-14-10-33-26-13(14)5-6-15-24-16-17(31-15)25-18(32-16)21(7-8-21)19(27)28/h1-4,10H,7-9H2,(H,23,29)(H,27,28)
• InChIKey: HDPWJJAWUNVSSI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.88
LogP ≤ 5	4.19
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-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265335) is 1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-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-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1csnc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1)OCc1ccccc1Cl.

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

The InChIKey is HDPWJJAWUNVSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O6S/c22-12-4-2-1-3-11(12)9-30-20(29)23-14-10-33-26-13(14)5-6-15-24-16-17(31-15)25-18(32-16)21(7-8-21)19(27)28/h1-4,10H,7-9H2,(H,23,29)(H,27,28).

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

1-[2-[2-[4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 484.88 g/mol, XLogP of 4.19, 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-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).