N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

C21H13N3O3S — CID 4092896

IUPACN-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H13N3O3S/c25-17(23-21-22-15-9-1-2-10-16(15)28-21)11-24-19(26)13-7-3-5-12-6-4-8-14(18(12)13)20(24)27/h1-10H,11H2,(H,22,23,25)
InChIKeyQCZKWWCNQWDUFD-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.68
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (PubChem CID 4092896) has the molecular formula C21H13N3O3S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
PubChem CID4092896
Molecular FormulaC21H13N3O3S
Molecular Weight387.42 g/mol
Exact Mass387.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H13N3O3S/c25-17(23-21-22-15-9-1-2-10-16(15)28-21)11-24-19(26)13-7-3-5-12-6-4-8-14(18(12)13)20(24)27/h1-10H,11H2,(H,22,23,25)
InChIKeyQCZKWWCNQWDUFD-UHFFFAOYSA-N
XLogP3.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41235361
2-(1,3-dioxoisoindol-2-yl)-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 7202868
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8882494
2-(1,3-dioxoisoindol-2-yl)-N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 5201633
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide
CID 9457671
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (CID 4092896) is N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The InChIKey is QCZKWWCNQWDUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3S/c25-17(23-21-22-15-9-1-2-10-16(15)28-21)11-24-19(26)13-7-3-5-12-6-4-8-14(18(12)13)20(24)27/h1-10H,11H2,(H,22,23,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide has a molecular weight of 387.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is sourced from PubChem (CID 4092896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).