3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide

C19H16N4O2S — CID 2089681

IUPAC3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O2S/c1-3-23-18(25)13-7-5-4-6-12(13)16(22-23)17(24)21-19-20-14-9-8-11(2)10-15(14)26-19/h4-10H,3H2,1-2H3,(H,20,21,24)
InChIKeyGUMQNLBKXFEKFZ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.59
Rot. Bonds3

About 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide

3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide (PubChem CID 2089681) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide
PubChem CID2089681
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O2S/c1-3-23-18(25)13-7-5-4-6-12(13)16(22-23)17(24)21-19-20-14-9-8-11(2)10-15(14)26-19/h4-10H,3H2,1-2H3,(H,20,21,24)
InChIKeyGUMQNLBKXFEKFZ-UHFFFAOYSA-N
XLogP3.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-Benzothiazol-2-yl-benzamide
CID 689669
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
4-{2-Amino-4-Methyl-3-[2-(Methylamino)-1,3-Benzothiazol-6-Yl]benzoyl}-1-Methyl-2,5-Diphenyl-1,2-Dihydro-3h-Pyrazol-3-One
CID 86583044
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
2-(1,3-Benzothiazol-2-yl)phthalazin-1-one
CID 727725
(2-Amino-benzothiazol-6-yl)-piperidin-1-yl-methanone
CID 769187
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 746903
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-(4,6-Dimethyl-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761894
2-Amino-benzothiazole-6-carboxylic acid (3-methyl-pyridin-2-yl)-amide
CID 652148

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide (CID 2089681) is 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide?
The InChIKey is GUMQNLBKXFEKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-3-23-18(25)13-7-5-4-6-12(13)16(22-23)17(24)21-19-20-14-9-8-11(2)10-15(14)26-19/h4-10H,3H2,1-2H3,(H,20,21,24).
What are the key properties of 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide?
3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2089681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).