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

C20H22ClN3O3S — CID 135995508

IUPACN-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22ClN3O3S/c1-14-13-15(21)10-11-17(14)23-19(25)9-3-2-6-12-22-20-16-7-4-5-8-18(16)28(26,27)24-20/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyVXLPRXNFTSDAIT-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.89
Rot. Bonds7

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

N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 135995508) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID135995508
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22ClN3O3S/c1-14-13-15(21)10-11-17(14)23-19(25)9-3-2-6-12-22-20-16-7-4-5-8-18(16)28(26,27)24-20/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyVXLPRXNFTSDAIT-UHFFFAOYSA-N
XLogP3.89
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.89
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'}

Analyze N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide
CID 136967091
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
CID 135993446
3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
CID 135900292
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide
CID 135973893
N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122504
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772410

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 135995508) is N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is Cc1cc(Cl)ccc1NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is VXLPRXNFTSDAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-14-13-15(21)10-11-17(14)23-19(25)9-3-2-6-12-22-20-16-7-4-5-8-18(16)28(26,27)24-20/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 419.93 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 135995508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).