N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C17H17N3O4S — CID 47089056

IUPACN-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C1CC(N(C(=O)CN2C(=O)CSc3ccccc32)C2CC2)C(=O)N1
InChIInChI=1S/C17H17N3O4S/c21-14-7-12(17(24)18-14)20(10-5-6-10)15(22)8-19-11-3-1-2-4-13(11)25-9-16(19)23/h1-4,10,12H,5-9H2,(H,18,21,24)
InChIKeyQWGFBHQAHKLCHW-UHFFFAOYSA-N
MW359.41 g/mol
LogP0.53
Rot. Bonds4

About N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 47089056) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID47089056
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C1CC(N(C(=O)CN2C(=O)CSc3ccccc32)C2CC2)C(=O)N1
InChIInChI=1S/C17H17N3O4S/c21-14-7-12(17(24)18-14)20(10-5-6-10)15(22)8-19-11-3-1-2-4-13(11)25-9-16(19)23/h1-4,10,12H,5-9H2,(H,18,21,24)
InChIKeyQWGFBHQAHKLCHW-UHFFFAOYSA-N
XLogP0.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.53
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-(sec-butyl)-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3424085
N-cyclohexyl-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3690577
N-cyclopropyl-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 4453660
1-(2-Oxo-2-phenothiazin-10-ylethyl)pyrrolidine-2,5-dione
CID 692256
2-(2-Hydroxycarbamoylmethyl-3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-propionamide
CID 11162652
2-(4-Cyclopropylmethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-acetamide
CID 11208580
2-(2-Hydroxycarbamoylmethyl-3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetamide
CID 11460631
N-Hydroxy-2-[3-oxo-4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl]-acetamide
CID 44283115
2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(3-methylbutyl)acetamide
CID 3237413
N-cyclopentyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3237484
N-[3-(diethylamino)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 3244815
N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4883851

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 47089056) is N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C1CC(N(C(=O)CN2C(=O)CSc3ccccc32)C2CC2)C(=O)N1.
What is the InChIKey of N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is QWGFBHQAHKLCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-14-7-12(17(24)18-14)20(10-5-6-10)15(22)8-19-11-3-1-2-4-13(11)25-9-16(19)23/h1-4,10,12H,5-9H2,(H,18,21,24).
What are the key properties of N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 359.41 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 47089056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).