4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C17H18F2N4O2S — CID 123172568

IUPAC4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILES[H]/N=C/C(C=NC(F)F)c1cc(OC(C)C2CNC(=O)C2)c2scnc2c1
InChIInChI=1S/C17H18F2N4O2S/c1-9(11-4-15(24)21-6-11)25-14-3-10(2-13-16(14)26-8-23-13)12(5-20)7-22-17(18)19/h2-3,5,7-9,11-12,17,20H,4,6H2,1H3,(H,21,24)/b20-5+,22-7?
InChIKeyHAANEBBUWIQIHK-HOXWWMBJSA-N
MW380.42 g/mol
LogP3.23
Rot. Bonds7

About 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 123172568) has the molecular formula C17H18F2N4O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID123172568
Molecular FormulaC17H18F2N4O2S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC Name4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILES[H]/N=C/C(C=NC(F)F)c1cc(OC(C)C2CNC(=O)C2)c2scnc2c1
InChIInChI=1S/C17H18F2N4O2S/c1-9(11-4-15(24)21-6-11)25-14-3-10(2-13-16(14)26-8-23-13)12(5-20)7-22-17(18)19/h2-3,5,7-9,11-12,17,20H,4,6H2,1H3,(H,21,24)/b20-5+,22-7?
InChIKeyHAANEBBUWIQIHK-HOXWWMBJSA-N
XLogP3.23
TPSA87.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191640
(4R)-4-[(1R)-1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842936
4-[(1R)-1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842937
(4R)-4-[(1R)-1-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842964
4-[(1R)-1-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842965
7-((R)-1-((R)-5-oxopyrrolidin-3-yl)ethoxy)benzo[d]thiazol-5-yl trifluoromethanesulfonate
CID 117843454
[7-[(1R)-1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 117843457
(4S)-4-[(1S)-1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117851191
(4R)-4-[(1R)-1-[[2-methyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118386446
(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396487
(4R)-4-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396490
4-[1-[[5-(5-Fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123170701

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 123172568) is 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is [H]/N=C/C(C=NC(F)F)c1cc(OC(C)C2CNC(=O)C2)c2scnc2c1.
What is the InChIKey of 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is HAANEBBUWIQIHK-HOXWWMBJSA-N. The full InChI is InChI=1S/C17H18F2N4O2S/c1-9(11-4-15(24)21-6-11)25-14-3-10(2-13-16(14)26-8-23-13)12(5-20)7-22-17(18)19/h2-3,5,7-9,11-12,17,20H,4,6H2,1H3,(H,21,24)/b20-5+,22-7?.
What are the key properties of 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 380.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[1-(difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 123172568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).