N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C20H17N3O3S — CID 51207918

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NCCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O3S/c1-12(23-19(25)13-6-2-3-7-14(13)20(23)26)18(24)21-11-10-17-22-15-8-4-5-9-16(15)27-17/h2-9,12H,10-11H2,1H3,(H,21,24)
InChIKeyFWMHLGSFTFKTAR-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.64
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 51207918) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID51207918
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NCCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O3S/c1-12(23-19(25)13-6-2-3-7-14(13)20(23)26)18(24)21-11-10-17-22-15-8-4-5-9-16(15)27-17/h2-9,12H,10-11H2,1H3,(H,21,24)
InChIKeyFWMHLGSFTFKTAR-UHFFFAOYSA-N
XLogP2.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.64
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

(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-methylphenoxy)propanamide
CID 51207939
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanediamide
CID 119956149
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3776096
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
CID 92806286
2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 43037866
1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408417

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 51207918) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)NCCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is FWMHLGSFTFKTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12(23-19(25)13-6-2-3-7-14(13)20(23)26)18(24)21-11-10-17-22-15-8-4-5-9-16(15)27-17/h2-9,12H,10-11H2,1H3,(H,21,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 379.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 51207918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).