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

C22H13N5O6S — CID 89448562

About 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-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-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448562) has the molecular formula C22H13N5O6S and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-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-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89448562
• Molecular Formula: C22H13N5O6S
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.06
• IUPAC Name: 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: N#Cc1snc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H13N5O6S/c23-10-14-16(25-21(30)31-11-12-4-2-1-3-5-12)13(27-34-14)6-7-15-24-17-18(32-15)33-19(26-17)22(8-9-22)20(28)29/h1-5H,8-9,11H2,(H,25,30)(H,28,29)
• InChIKey: VNHDOOXDCCUSOE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 164.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
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-cyano-4-(phenylmethoxycarbonylamino)-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-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 89448562) is 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-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-cyano-4-(phenylmethoxycarbonylamino)-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-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is N#Cc1snc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1.

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

The InChIKey is VNHDOOXDCCUSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O6S/c23-10-14-16(25-21(30)31-11-12-4-2-1-3-5-12)13(27-34-14)6-7-15-24-17-18(32-15)33-19(26-17)22(8-9-22)20(28)29/h1-5H,8-9,11H2,(H,25,30)(H,28,29).

What are the key properties of 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-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-cyano-4-(phenylmethoxycarbonylamino)-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 475.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-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 89448562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).