3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C15H15N3O3S — CID 18126296

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCN3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C15H15N3O3S/c1-9-2-3-10-11(8-9)22-15(16-10)17-12(19)6-7-18-13(20)4-5-14(18)21/h2-3,8H,4-7H2,1H3,(H,16,17,19)
InChIKeyVSZLKCSOLIPPNJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.08
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 18126296) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID18126296
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCN3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C15H15N3O3S/c1-9-2-3-10-11(8-9)22-15(16-10)17-12(19)6-7-18-13(20)4-5-14(18)21/h2-3,8H,4-7H2,1H3,(H,16,17,19)
InChIKeyVSZLKCSOLIPPNJ-UHFFFAOYSA-N
XLogP2.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 17404886
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18126299
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686960
3-(4-chloro-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19552362
3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19549923
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19559947
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 18126296) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2nc(NC(=O)CCN3C(=O)CCC3=O)sc2c1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is VSZLKCSOLIPPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9-2-3-10-11(8-9)22-15(16-10)17-12(19)6-7-18-13(20)4-5-14(18)21/h2-3,8H,4-7H2,1H3,(H,16,17,19).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 317.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 18126296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).