N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C15H17N3O4S — CID 5226251

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CN3C(=O)CCC3=O)nc2C1
InChIInChI=1S/C15H17N3O4S/c1-15(2)5-8-13(9(19)6-15)23-14(16-8)17-10(20)7-18-11(21)3-4-12(18)22/h3-7H2,1-2H3,(H,16,17,20)
InChIKeyMDZYJSPZSKETNW-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.39
Rot. Bonds3

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 5226251) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID5226251
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CN3C(=O)CCC3=O)nc2C1
InChIInChI=1S/C15H17N3O4S/c1-15(2)5-8-13(9(19)6-15)23-14(16-8)17-10(20)7-18-11(21)3-4-12(18)22/h3-7H2,1-2H3,(H,16,17,20)
InChIKeyMDZYJSPZSKETNW-UHFFFAOYSA-N
XLogP1.39
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 5226251) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CC1(C)CC(=O)c2sc(NC(=O)CN3C(=O)CCC3=O)nc2C1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is MDZYJSPZSKETNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-15(2)5-8-13(9(19)6-15)23-14(16-8)17-10(20)7-18-11(21)3-4-12(18)22/h3-7H2,1-2H3,(H,16,17,20).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 335.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 5226251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).