[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C19H16N4O5S — CID 7737517

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)Nc1cccc2nsnc12
InChIInChI=1S/C19H16N4O5S/c24-16(20-12-4-3-5-13-19(12)22-29-21-13)10-28-18(26)8-9-23-14-6-1-2-7-15(14)27-11-17(23)25/h1-7H,8-11H2,(H,20,24)
InChIKeyPDNBXBAUCHQGGP-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.99
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737517) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737517
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)Nc1cccc2nsnc12
InChIInChI=1S/C19H16N4O5S/c24-16(20-12-4-3-5-13-19(12)22-29-21-13)10-28-18(26)8-9-23-14-6-1-2-7-15(14)27-11-17(23)25/h1-7H,8-11H2,(H,20,24)
InChIKeyPDNBXBAUCHQGGP-UHFFFAOYSA-N
XLogP1.99
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737517) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(COC(=O)CCN1C(=O)COc2ccccc21)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is PDNBXBAUCHQGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-16(20-12-4-3-5-13-19(12)22-29-21-13)10-28-18(26)8-9-23-14-6-1-2-7-15(14)27-11-17(23)25/h1-7H,8-11H2,(H,20,24).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 412.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).