N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

C19H20BrN3O3S — CID 135869290

IUPACN-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O3S/c20-14-9-11-15(12-10-14)22-18(24)8-2-1-5-13-21-19-16-6-3-4-7-17(16)27(25,26)23-19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,21,23)(H,22,24)
InChIKeyQWMLVTPKMBNEIB-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.69
Rot. Bonds7

About N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 135869290) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID135869290
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC NameN-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O3S/c20-14-9-11-15(12-10-14)22-18(24)8-2-1-5-13-21-19-16-6-3-4-7-17(16)27(25,26)23-19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,21,23)(H,22,24)
InChIKeyQWMLVTPKMBNEIB-UHFFFAOYSA-N
XLogP3.69
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.69
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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(ethylamino)ethyl]hexanamide
CID 137032650
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)hexanamide
CID 135857702
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135995508
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616
N-(4-butan-2-ylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135930572
N-[4-[(2S)-butan-2-yl]phenyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135891576
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 136967089

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 135869290) is N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is QWMLVTPKMBNEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c20-14-9-11-15(12-10-14)22-18(24)8-2-1-5-13-21-19-16-6-3-4-7-17(16)27(25,26)23-19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,21,23)(H,22,24).
What are the key properties of N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 450.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 135869290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).