N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H20N4O3S — CID 7998226

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C21H20N4O3S/c1-4-28-13-9-10-16-17(11-13)29-21(22-16)23-19(26)18-14-7-5-6-8-15(14)20(27)25(24-18)12(2)3/h5-12H,4H2,1-3H3,(H,22,23,26)
InChIKeyODRBWUIVSDBLMY-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.24
Rot. Bonds5

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 7998226) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID7998226
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C21H20N4O3S/c1-4-28-13-9-10-16-17(11-13)29-21(22-16)23-19(26)18-14-7-5-6-8-15(14)20(27)25(24-18)12(2)3/h5-12H,4H2,1-3H3,(H,22,23,26)
InChIKeyODRBWUIVSDBLMY-UHFFFAOYSA-N
XLogP4.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25470450
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924484
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29096070
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 8883276
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylthiophene-2-carboxamide
CID 18274982
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 7998226) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CCOc1ccc2nc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is ODRBWUIVSDBLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-4-28-13-9-10-16-17(11-13)29-21(22-16)23-19(26)18-14-7-5-6-8-15(14)20(27)25(24-18)12(2)3/h5-12H,4H2,1-3H3,(H,22,23,26).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 7998226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).