N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide

C17H15FN4O4S — CID 9274474

IUPACN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide
SMILESCN(CC(=O)NNC(=O)c1ccccc1F)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15FN4O4S/c1-22(16-12-7-3-5-9-14(12)27(25,26)21-16)10-15(23)19-20-17(24)11-6-2-4-8-13(11)18/h2-9H,10H2,1H3,(H,19,23)(H,20,24)
InChIKeyKUEKWZQVQQLZMB-UHFFFAOYSA-N
MW390.40 g/mol
LogP0.67
Rot. Bonds3

About N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide

N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide (PubChem CID 9274474) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide
PubChem CID9274474
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide
SMILESCN(CC(=O)NNC(=O)c1ccccc1F)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15FN4O4S/c1-22(16-12-7-3-5-9-14(12)27(25,26)21-16)10-15(23)19-20-17(24)11-6-2-4-8-13(11)18/h2-9H,10H2,1H3,(H,19,23)(H,20,24)
InChIKeyKUEKWZQVQQLZMB-UHFFFAOYSA-N
XLogP0.67
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 40714516
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
N-(4-tert-butylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 9192067
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-ethoxyphenyl)acetamide
CID 40714582
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9482296
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8650782
[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519753
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31420244
cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519671
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55386626
(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519686
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
CID 119582023

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide (CID 9274474) is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide is CN(CC(=O)NNC(=O)c1ccccc1F)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide?
The InChIKey is KUEKWZQVQQLZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-22(16-12-7-3-5-9-14(12)27(25,26)21-16)10-15(23)19-20-17(24)11-6-2-4-8-13(11)18/h2-9H,10H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide?
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide has a molecular weight of 390.40 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 9274474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).