4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C19H22N4O3S — CID 123216114

IUPAC4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILES[H]/N=C(\C/C=N/C1COC1)c1cc(OC(C)C2CNC(=O)C2)c2scnc2c1
InChIInChI=1S/C19H22N4O3S/c1-11(13-6-18(24)22-7-13)26-17-5-12(4-16-19(17)27-10-23-16)15(20)2-3-21-14-8-25-9-14/h3-5,10-11,13-14,20H,2,6-9H2,1H3,(H,22,24)/b20-15+,21-3+
InChIKeyIVHKKNKGEZGJSU-TXESMMSPSA-N
MW386.48 g/mol
LogP2.43
Rot. Bonds7

About 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 123216114) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID123216114
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILES[H]/N=C(\C/C=N/C1COC1)c1cc(OC(C)C2CNC(=O)C2)c2scnc2c1
InChIInChI=1S/C19H22N4O3S/c1-11(13-6-18(24)22-7-13)26-17-5-12(4-16-19(17)27-10-23-16)15(20)2-3-21-14-8-25-9-14/h3-5,10-11,13-14,20H,2,6-9H2,1H3,(H,22,24)/b20-15+,21-3+
InChIKeyIVHKKNKGEZGJSU-TXESMMSPSA-N
XLogP2.43
TPSA96.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile
CID 123240810
(4R)-4-[(1R)-1-[(6-chloro-[1,3]thiazolo[5,4-c]pyridin-4-yl)oxy]ethyl]pyrrolidin-2-one
CID 146656572
2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile
CID 123529252
(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 158908071
(4R)-4-[(1R)-1-[[5-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(5-piperazin-1-yl-2-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 159681481
1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid
CID 123373781
4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123245617
(4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 163748458
tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 123255611
4-[1-[[5-[3-methoxy-4-[4-[methyl(dimethylidene)-λ6-sulfanyl]piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123665594
tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium
CID 144786696
[(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium
CID 144786629

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 123216114) is 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is [H]/N=C(\C/C=N/C1COC1)c1cc(OC(C)C2CNC(=O)C2)c2scnc2c1.
What is the InChIKey of 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is IVHKKNKGEZGJSU-TXESMMSPSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-11(13-6-18(24)22-7-13)26-17-5-12(4-16-19(17)27-10-23-16)15(20)2-3-21-14-8-25-9-14/h3-5,10-11,13-14,20H,2,6-9H2,1H3,(H,22,24)/b20-15+,21-3+.
What are the key properties of 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 386.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 123216114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).