2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide

C19H19Cl2N3O3S — CID 137172438

IUPAC2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-19(2,11-23-18(25)13-8-7-12(20)9-15(13)21)10-22-17-14-5-3-4-6-16(14)28(26,27)24-17/h3-9H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIGLODYDHMBJAKK-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.49
Rot. Bonds5

About 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide

2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide (PubChem CID 137172438) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
PubChem CID137172438
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-19(2,11-23-18(25)13-8-7-12(20)9-15(13)21)10-22-17-14-5-3-4-6-16(14)28(26,27)24-17/h3-9H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIGLODYDHMBJAKK-UHFFFAOYSA-N
XLogP3.49
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.49
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-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
2,4-dichloro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65109953
2,4-dichloro-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 111335243
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137266318
2,4-dichloro-N-[2-(4-chlorophenyl)-2-hydroxypropyl]benzamide
CID 110291543
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135749974
N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide
CID 135883720
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
N-(3-bromo-2,2-dimethylpropyl)-2,5-dichlorobenzamide
CID 115364763
2,5-dichloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 115364431

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide (CID 137172438) is 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide is CC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is IGLODYDHMBJAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-19(2,11-23-18(25)13-8-7-12(20)9-15(13)21)10-22-17-14-5-3-4-6-16(14)28(26,27)24-17/h3-9H,10-11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 440.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 137172438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).