4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

C20H17N3O3S — CID 3932775

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C20H17N3O3S/c1-2-12-3-8-15-16(11-12)27-20(21-15)22-19(26)13-4-6-14(7-5-13)23-17(24)9-10-18(23)25/h3-8,11H,2,9-10H2,1H3,(H,21,22,26)
InChIKeyBPJBPJHMPBGDEG-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.76
Rot. Bonds4

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3932775) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID3932775
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C20H17N3O3S/c1-2-12-3-8-15-16(11-12)27-20(21-15)22-19(26)13-4-6-14(7-5-13)23-17(24)9-10-18(23)25/h3-8,11H,2,9-10H2,1H3,(H,21,22,26)
InChIKeyBPJBPJHMPBGDEG-UHFFFAOYSA-N
XLogP3.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.76
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 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 3932775) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BPJBPJHMPBGDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-12-3-8-15-16(11-12)27-20(21-15)22-19(26)13-4-6-14(7-5-13)23-17(24)9-10-18(23)25/h3-8,11H,2,9-10H2,1H3,(H,21,22,26).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 379.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3932775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).