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

C17H17N3O3S — CID 135520049

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-7-9-13(10-8-11)19-17(21)12(2)18-16-14-5-3-4-6-15(14)24(22,23)20-16/h3-10,12H,1-2H3,(H,18,20)(H,19,21)
InChIKeyWNEBHOIEDHRMPM-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.06
Rot. Bonds3

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide (PubChem CID 135520049) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide
PubChem CID135520049
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-7-9-13(10-8-11)19-17(21)12(2)18-16-14-5-3-4-6-15(14)24(22,23)20-16/h3-10,12H,1-2H3,(H,18,20)(H,19,21)
InChIKeyWNEBHOIEDHRMPM-UHFFFAOYSA-N
XLogP2.06
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.06
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

5-[4-(Dimethylamino)benzylidene]-3-{2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl}-1,3-thiazolidine-2,4-dione
CID 135425018
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydroindol-1-yl)propanamide
CID 4875205
(2S)-N-(2,3-dimethylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 8195395
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 135512180
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135555678
N-(4-carbamimidoylphenyl)-2-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 145960856
N-(4-carbamimidoyl-2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]hexanamide
CID 145961305
N-(4-carbamimidoylphenyl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 145962449
N-(4-carbamimidoylphenyl)-2-[(4-methylphenyl)sulfonylamino]hexanamide
CID 145962813
N-(4-carbamimidoylphenyl)-3-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 145963222
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9268069
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 135512265

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide (CID 135520049) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide?
The InChIKey is WNEBHOIEDHRMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-7-9-13(10-8-11)19-17(21)12(2)18-16-14-5-3-4-6-15(14)24(22,23)20-16/h3-10,12H,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide has a molecular weight of 343.41 g/mol, XLogP of 2.06, 3 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-(4-methylphenyl)propanamide is sourced from PubChem (CID 135520049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).