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

C19H20BrN3O3S — CID 136933026

IUPACN-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-12(2)11-16(19(24)21-14-9-7-13(20)8-10-14)22-18-15-5-3-4-6-17(15)27(25,26)23-18/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOTBBRVFLBODVJA-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.54
Rot. Bonds5

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

N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide (PubChem CID 136933026) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
PubChem CID136933026
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC NameN-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-12(2)11-16(19(24)21-14-9-7-13(20)8-10-14)22-18-15-5-3-4-6-17(15)27(25,26)23-18/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOTBBRVFLBODVJA-UHFFFAOYSA-N
XLogP3.54
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride
CID 137036778
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 136934785
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 136793239
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]pentan-1-one
CID 137119939
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide?
The IUPAC name of N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide (CID 136933026) is N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide is CC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide?
The InChIKey is OTBBRVFLBODVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-12(2)11-16(19(24)21-14-9-7-13(20)8-10-14)22-18-15-5-3-4-6-17(15)27(25,26)23-18/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide?
N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide has a molecular weight of 450.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide is sourced from PubChem (CID 136933026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).