6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide

C26H26FN3O4S — CID 135973893

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C26H26FN3O4S/c27-20-9-7-11-22(17-20)34-18-19-8-6-10-21(16-19)29-25(31)14-2-1-5-15-28-26-23-12-3-4-13-24(23)35(32,33)30-26/h3-4,6-13,16-17H,1-2,5,14-15,18H2,(H,28,30)(H,29,31)
InChIKeyYELYJEMTOWCKHE-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.64
Rot. Bonds10

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide (PubChem CID 135973893) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide
PubChem CID135973893
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C26H26FN3O4S/c27-20-9-7-11-22(17-20)34-18-19-8-6-10-21(16-19)29-25(31)14-2-1-5-15-28-26-23-12-3-4-13-24(23)35(32,33)30-26/h3-4,6-13,16-17H,1-2,5,14-15,18H2,(H,28,30)(H,29,31)
InChIKeyYELYJEMTOWCKHE-UHFFFAOYSA-N
XLogP4.64
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
CID 135623909
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135995508
3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
CID 135900292
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide
CID 136967091
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide
CID 135798342
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 135996770
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 135569837
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide (CID 135973893) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide is O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(COc2cccc(F)c2)c1.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide?
The InChIKey is YELYJEMTOWCKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c27-20-9-7-11-22(17-20)34-18-19-8-6-10-21(16-19)29-25(31)14-2-1-5-15-28-26-23-12-3-4-13-24(23)35(32,33)30-26/h3-4,6-13,16-17H,1-2,5,14-15,18H2,(H,28,30)(H,29,31).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide has a molecular weight of 495.58 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide is sourced from PubChem (CID 135973893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).