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

C20H22FN3O3S — CID 136934785

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
SMILESCc1ccc(NC(=O)C(CC(C)C)/N=C2\NS(=O)(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-12(2)10-17(20(25)23-16-9-8-13(3)11-15(16)21)22-19-14-6-4-5-7-18(14)28(26,27)24-19/h4-9,11-12,17H,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyYCBIGBLKJSOLCL-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.23
Rot. Bonds5

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide (PubChem CID 136934785) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
PubChem CID136934785
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
SMILESCc1ccc(NC(=O)C(CC(C)C)/N=C2\NS(=O)(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-12(2)10-17(20(25)23-16-9-8-13(3)11-15(16)21)22-19-14-6-4-5-7-18(14)28(26,27)24-19/h4-9,11-12,17H,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyYCBIGBLKJSOLCL-UHFFFAOYSA-N
XLogP3.23
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.23
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-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
CID 136933026
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]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride
CID 137127028
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766445
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756790
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136920159
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]pentan-1-one
CID 137119939
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702615

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide (CID 136934785) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide is Cc1ccc(NC(=O)C(CC(C)C)/N=C2\NS(=O)(=O)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide?
The InChIKey is YCBIGBLKJSOLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-12(2)10-17(20(25)23-16-9-8-13(3)11-15(16)21)22-19-14-6-4-5-7-18(14)28(26,27)24-19/h4-9,11-12,17H,10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide has a molecular weight of 403.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide is sourced from PubChem (CID 136934785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).