[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C22H20N4O6S — CID 29387393

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 29387393) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
• PubChem CID: 29387393
• Molecular Formula: C22H20N4O6S
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.11
• IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C22H20N4O6S/c1-12-15(13(2)32-24-12)10-30-18-8-7-14(9-19(18)29-3)22(28)31-11-20(27)23-16-5-4-6-17-21(16)26-33-25-17/h4-9H,10-11H2,1-3H3,(H,23,27)
• InChIKey: ISOMUAYCKDQMSC-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 29387393) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1c(C)noc1C.

What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

The InChIKey is ISOMUAYCKDQMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-12-15(13(2)32-24-12)10-30-18-8-7-14(9-19(18)29-3)22(28)31-11-20(27)23-16-5-4-6-17-21(16)26-33-25-17/h4-9H,10-11H2,1-3H3,(H,23,27).

What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 468.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 29387393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).