2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C17H14FN3O3S — CID 4689785

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H14FN3O3S/c18-9-5-6-12-13(7-9)25-17(19-12)20-14(22)8-21-15(23)10-3-1-2-4-11(10)16(21)24/h1-2,5-7,10-11H,3-4,8H2,(H,19,20,22)
InChIKeyVISNWTHWMPCRQU-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.33
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4689785) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID4689785
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H14FN3O3S/c18-9-5-6-12-13(7-9)25-17(19-12)20-14(22)8-21-15(23)10-3-1-2-4-11(10)16(21)24/h1-2,5-7,10-11H,3-4,8H2,(H,19,20,22)
InChIKeyVISNWTHWMPCRQU-UHFFFAOYSA-N
XLogP2.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 4689785) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VISNWTHWMPCRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c18-9-5-6-12-13(7-9)25-17(19-12)20-14(22)8-21-15(23)10-3-1-2-4-11(10)16(21)24/h1-2,5-7,10-11H,3-4,8H2,(H,19,20,22).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 359.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4689785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).