2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C18H14FN3O3S — CID 4545064

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H14FN3O3S/c19-10-3-4-11-12(6-10)26-18(20-11)21-13(23)7-22-16(24)14-8-1-2-9(5-8)15(14)17(22)25/h1-4,6,8-9,14-15H,5,7H2,(H,20,21,23)
InChIKeyRDHWXSROALGCRA-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.18
Rot. Bonds3

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4545064) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID4545064
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H14FN3O3S/c19-10-3-4-11-12(6-10)26-18(20-11)21-13(23)7-22-16(24)14-8-1-2-9(5-8)15(14)17(22)25/h1-4,6,8-9,14-15H,5,7H2,(H,20,21,23)
InChIKeyRDHWXSROALGCRA-UHFFFAOYSA-N
XLogP2.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4090994
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 7733374
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2694590
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide
CID 136535406
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 98407874
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 11914350
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 18854163
2-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 46981272

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 4545064) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is RDHWXSROALGCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-10-3-4-11-12(6-10)26-18(20-11)21-13(23)7-22-16(24)14-8-1-2-9(5-8)15(14)17(22)25/h1-4,6,8-9,14-15H,5,7H2,(H,20,21,23).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 371.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4545064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).