3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide

C18H17FN4O4S — CID 135673913

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O4S/c19-13-7-5-12(6-8-13)11-17(25)22-21-16(24)9-10-20-18-14-3-1-2-4-15(14)28(26,27)23-18/h1-8H,9-11H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyODHWBRQQKQJGQO-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.64
Rot. Bonds5

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide (PubChem CID 135673913) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
PubChem CID135673913
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O4S/c19-13-7-5-12(6-8-13)11-17(25)22-21-16(24)9-10-20-18-14-3-1-2-4-15(14)28(26,27)23-18/h1-8H,9-11H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyODHWBRQQKQJGQO-UHFFFAOYSA-N
XLogP0.64
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 135585131
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135535624
N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
CID 135900282
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 135893975
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
N-(2-benzylsulfanylethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135703429
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 137303654
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide (CID 135673913) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide?
The InChIKey is ODHWBRQQKQJGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c19-13-7-5-12(6-8-13)11-17(25)22-21-16(24)9-10-20-18-14-3-1-2-4-15(14)28(26,27)23-18/h1-8H,9-11H2,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide has a molecular weight of 404.42 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide is sourced from PubChem (CID 135673913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).