N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C20H17N3O3S — CID 3369244

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCc1ccc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C
InChIInChI=1S/C20H17N3O3S/c1-11-6-7-15-18(12(11)2)21-20(27-15)22-19(26)13-4-3-5-14(10-13)23-16(24)8-9-17(23)25/h3-7,10H,8-9H2,1-2H3,(H,21,22,26)
InChIKeyCUQZVAVICCYXBI-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.82
Rot. Bonds3

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 3369244) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID3369244
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCc1ccc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C
InChIInChI=1S/C20H17N3O3S/c1-11-6-7-15-18(12(11)2)21-20(27-15)22-19(26)13-4-3-5-14(10-13)23-16(24)8-9-17(23)25/h3-7,10H,8-9H2,1-2H3,(H,21,22,26)
InChIKeyCUQZVAVICCYXBI-UHFFFAOYSA-N
XLogP3.82
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 3369244) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is Cc1ccc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is CUQZVAVICCYXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-6-7-15-18(12(11)2)21-20(27-15)22-19(26)13-4-3-5-14(10-13)23-16(24)8-9-17(23)25/h3-7,10H,8-9H2,1-2H3,(H,21,22,26).
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 379.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 3369244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).