3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

C18H16FN3O3S — CID 7733374

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H16FN3O3S/c19-10-5-6-13-14(9-10)26-18(20-13)21-15(23)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,20,21,23)/t11-,12-/m0/s1
InChIKeyYCVBMPQDVGZUKP-RYUDHWBXSA-N
MW373.41 g/mol
LogP2.72
Rot. Bonds4

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 7733374) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
PubChem CID7733374
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H16FN3O3S/c19-10-5-6-13-14(9-10)26-18(20-13)21-15(23)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,20,21,23)/t11-,12-/m0/s1
InChIKeyYCVBMPQDVGZUKP-RYUDHWBXSA-N
XLogP2.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.72
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

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
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 7926944
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17448144
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6462954
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 2677046
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
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 2641193
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 98521137
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (CID 7733374) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is YCVBMPQDVGZUKP-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c19-10-5-6-13-14(9-10)26-18(20-13)21-15(23)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,20,21,23)/t11-,12-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 373.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7733374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).