N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide

C17H16FN3O3S — CID 135402606

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O3S/c18-13-8-6-12(7-9-13)17(22)20-11-3-10-19-16-14-4-1-2-5-15(14)25(23,24)21-16/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22)
InChIKeyCYOYVDWRHWILNT-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.68
Rot. Bonds5

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide (PubChem CID 135402606) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide
PubChem CID135402606
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O3S/c18-13-8-6-12(7-9-13)17(22)20-11-3-10-19-16-14-4-1-2-5-15(14)25(23,24)21-16/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22)
InChIKeyCYOYVDWRHWILNT-UHFFFAOYSA-N
XLogP1.68
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-2,2-dimethylpropyl}benzamide
CID 135483451
N-[2-(4-fluorophenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2094211
N-{3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]propyl}-4-(1-piperidinylsulfonyl)benzamide
CID 135402578
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl]-2-methylbenzamide
CID 135470117
N-(4-fluorobenzyl)-3-(pyrrolidin-1-ylsulfonyl)benzamide
CID 2110155
2-(4-fluorobenzyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide
CID 2457081
2-[(3-Fluorophenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2952737
4-({[(4-fluorophenyl)sulfonyl]amino}methyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 3242429
N-(2,6-difluorobenzyl)-2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamide
CID 7600660
2-[(2,6-Difluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 76314549
2-[5-(Benzylamino)pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 134140017
N-{3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]propyl}-4-(4-morpholinylsulfonyl)benzamide
CID 135402618

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide (CID 135402606) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide is O=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide?
The InChIKey is CYOYVDWRHWILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c18-13-8-6-12(7-9-13)17(22)20-11-3-10-19-16-14-4-1-2-5-15(14)25(23,24)21-16/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide has a molecular weight of 361.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-fluorobenzamide is sourced from PubChem (CID 135402606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).