(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

C18H12FN3O3S — CID 8750662

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nc2ccc(F)cc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12FN3O3S/c1-9(22-16(24)11-4-2-3-5-12(11)17(22)25)15(23)21-18-20-13-7-6-10(19)8-14(13)26-18/h2-9H,1H3,(H,20,21,23)/t9-/m0/s1
InChIKeyITWLEPHQTBZKQC-VIFPVBQESA-N
MW369.38 g/mol
LogP3.06
Rot. Bonds3

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 8750662) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
PubChem CID8750662
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nc2ccc(F)cc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12FN3O3S/c1-9(22-16(24)11-4-2-3-5-12(11)17(22)25)15(23)21-18-20-13-7-6-10(19)8-14(13)26-18/h2-9H,1H3,(H,20,21,23)/t9-/m0/s1
InChIKeyITWLEPHQTBZKQC-VIFPVBQESA-N
XLogP3.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.06
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

2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353
2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 3508106
2-(benzimidazol-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 43063903
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 4577951
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 46513636
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 46797593
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739169
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 4139190
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (CID 8750662) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is C[C@@H](C(=O)Nc1nc2ccc(F)cc2s1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ITWLEPHQTBZKQC-VIFPVBQESA-N. The full InChI is InChI=1S/C18H12FN3O3S/c1-9(22-16(24)11-4-2-3-5-12(11)17(22)25)15(23)21-18-20-13-7-6-10(19)8-14(13)26-18/h2-9H,1H3,(H,20,21,23)/t9-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 369.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 8750662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).