N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide

C22H20N4O5S — CID 50928843

IUPACN-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCCOc1ccc2sc(NC(=O)Cn3ccn(-c4ccccc4OC)c(=O)c3=O)nc2c1
InChIInChI=1S/C22H20N4O5S/c1-3-31-14-8-9-18-15(12-14)23-22(32-18)24-19(27)13-25-10-11-26(21(29)20(25)28)16-6-4-5-7-17(16)30-2/h4-12H,3,13H2,1-2H3,(H,23,24,27)
InChIKeyCXBXIVDUGLWEEN-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.65
Rot. Bonds7

About N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide

N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide (PubChem CID 50928843) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
PubChem CID50928843
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC NameN-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCCOc1ccc2sc(NC(=O)Cn3ccn(-c4ccccc4OC)c(=O)c3=O)nc2c1
InChIInChI=1S/C22H20N4O5S/c1-3-31-14-8-9-18-15(12-14)23-22(32-18)24-19(27)13-25-10-11-26(21(29)20(25)28)16-6-4-5-7-17(16)30-2/h4-12H,3,13H2,1-2H3,(H,23,24,27)
InChIKeyCXBXIVDUGLWEEN-UHFFFAOYSA-N
XLogP2.65
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928850
N-(5-chloro-2-methoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928900
N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
CID 3630759
N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928796
2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50928860
N-(3-chlorophenyl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 30565945
2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50928836
2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 50928754
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928878
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524229
N-butyl-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 95917475
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7543004

Frequently Asked Questions

What is the IUPAC name of N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The IUPAC name of N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide (CID 50928843) is N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide is CCOc1ccc2sc(NC(=O)Cn3ccn(-c4ccccc4OC)c(=O)c3=O)nc2c1.
What is the InChIKey of N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The InChIKey is CXBXIVDUGLWEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-3-31-14-8-9-18-15(12-14)23-22(32-18)24-19(27)13-25-10-11-26(21(29)20(25)28)16-6-4-5-7-17(16)30-2/h4-12H,3,13H2,1-2H3,(H,23,24,27).
What are the key properties of N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide has a molecular weight of 452.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide is sourced from PubChem (CID 50928843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).