N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C20H17N3O5S — CID 7192900

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(OC)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIInChI=1S/C20H17N3O5S/c1-27-13-6-7-14(28-2)18-17(13)21-20(29-18)22-19(26)11-4-3-5-12(10-11)23-15(24)8-9-16(23)25/h3-7,10H,8-9H2,1-2H3,(H,21,22,26)
InChIKeyCZWQBRJXAFOXOE-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.22
Rot. Bonds5

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 7192900) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID7192900
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(OC)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIInChI=1S/C20H17N3O5S/c1-27-13-6-7-14(28-2)18-17(13)21-20(29-18)22-19(26)11-4-3-5-12(10-11)23-15(24)8-9-16(23)25/h3-7,10H,8-9H2,1-2H3,(H,21,22,26)
InChIKeyCZWQBRJXAFOXOE-UHFFFAOYSA-N
XLogP3.22
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 7192900) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is COc1ccc(OC)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is CZWQBRJXAFOXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-27-13-6-7-14(28-2)18-17(13)21-20(29-18)22-19(26)11-4-3-5-12(10-11)23-15(24)8-9-16(23)25/h3-7,10H,8-9H2,1-2H3,(H,21,22,26).
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 411.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 7192900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).