[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

C24H22N4O6S — CID 29387964

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 29387964) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 29387964
• Molecular Formula: C24H22N4O6S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.13
• IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C24H22N4O6S/c1-14-17(15(2)34-26-14)12-32-20-9-7-16(11-21(20)31-3)8-10-23(30)33-13-22(29)25-18-5-4-6-19-24(18)28-35-27-19/h4-11H,12-13H2,1-3H3,(H,25,29)/b10-8+
• InChIKey: ZHWNXLFYRIRGCM-CSKARUKUSA-N
• XLogP: 4.08
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 29387964) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

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

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

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

The InChIKey is ZHWNXLFYRIRGCM-CSKARUKUSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-14-17(15(2)34-26-14)12-32-20-9-7-16(11-21(20)31-3)8-10-23(30)33-13-22(29)25-18-5-4-6-19-24(18)28-35-27-19/h4-11H,12-13H2,1-3H3,(H,25,29)/b10-8+.

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

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 494.53 g/mol, XLogP of 4.08, 9 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] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 29387964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).