[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C21H19N3O4S — CID 46806222

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 46806222) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
• PubChem CID: 46806222
• Molecular Formula: C21H19N3O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.11
• IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
• SMILES: O=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc2nsnc12
• InChI: InChI=1S/C21H19N3O4S/c25-18(15-8-7-13-3-1-4-14(13)11-15)9-10-20(27)28-12-19(26)22-16-5-2-6-17-21(16)24-29-23-17/h2,5-8,11H,1,3-4,9-10,12H2,(H,22,26)
• InChIKey: VHPBPNOWDVRWKM-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?

The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 46806222) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?

The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc2nsnc12.

What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?

The InChIKey is VHPBPNOWDVRWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-18(15-8-7-13-3-1-4-14(13)11-15)9-10-20(27)28-12-19(26)22-16-5-2-6-17-21(16)24-29-23-17/h2,5-8,11H,1,3-4,9-10,12H2,(H,22,26).

What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 409.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 46806222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).