2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide

C14H12FN3O3S — CID 2151152

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(F)c21
InChIInChI=1S/C14H12FN3O3S/c1-17-13-8(15)3-2-4-9(13)22-14(17)16-10(19)7-18-11(20)5-6-12(18)21/h2-4H,5-7H2,1H3/b16-14-
InChIKeyHLYZYNQPHHDIHM-PEZBUJJGSA-N
MW321.33 g/mol
LogP0.96
Rot. Bonds2

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 2151152) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID2151152
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(F)c21
InChIInChI=1S/C14H12FN3O3S/c1-17-13-8(15)3-2-4-9(13)22-14(17)16-10(19)7-18-11(20)5-6-12(18)21/h2-4H,5-7H2,1H3/b16-14-
InChIKeyHLYZYNQPHHDIHM-PEZBUJJGSA-N
XLogP0.96
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.96
H-Bond Donors ≤ 50
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 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide (CID 2151152) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(F)c21.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is HLYZYNQPHHDIHM-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-17-13-8(15)3-2-4-9(13)22-14(17)16-10(19)7-18-11(20)5-6-12(18)21/h2-4H,5-7H2,1H3/b16-14-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 321.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 2151152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).