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

C20H17N3O3S — CID 7189861

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1cccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12
InChIInChI=1S/C20H17N3O3S/c1-2-12-4-3-5-15-18(12)21-20(27-15)22-19(26)13-6-8-14(9-7-13)23-16(24)10-11-17(23)25/h3-9H,2,10-11H2,1H3,(H,21,22,26)
InChIKeyBGUCDOFVCGFOHV-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.76
Rot. Bonds4

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

4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7189861) 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-(4-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID7189861
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1cccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12
InChIInChI=1S/C20H17N3O3S/c1-2-12-4-3-5-15-18(12)21-20(27-15)22-19(26)13-6-8-14(9-7-13)23-16(24)10-11-17(23)25/h3-9H,2,10-11H2,1H3,(H,21,22,26)
InChIKeyBGUCDOFVCGFOHV-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-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 7189861) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide is CCc1cccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BGUCDOFVCGFOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-12-4-3-5-15-18(12)21-20(27-15)22-19(26)13-6-8-14(9-7-13)23-16(24)10-11-17(23)25/h3-9H,2,10-11H2,1H3,(H,21,22,26).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-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-(4-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7189861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).