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

C19H21N3O3S — CID 135512280

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCCc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-14(19(23)20-13-7-10-15-8-3-2-4-9-15)21-18-16-11-5-6-12-17(16)26(24,25)22-18/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyLKPAEKSKSXKYCY-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.86
Rot. Bonds6

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide (PubChem CID 135512280) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide
PubChem CID135512280
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCCc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-14(19(23)20-13-7-10-15-8-3-2-4-9-15)21-18-16-11-5-6-12-17(16)26(24,25)22-18/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyLKPAEKSKSXKYCY-UHFFFAOYSA-N
XLogP1.86
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.86
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'}

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Related Compounds

N-{3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-2,2-dimethylpropyl}benzamide
CID 135483451
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)propanamide
CID 135520049
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl]-2-methylbenzamide
CID 135470117
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 9325508
3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]benzenecarboximidamide
CID 44362245
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide
CID 135549158
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide
CID 135455222
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 135512265
4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl]benzamide
CID 135402623
N-{2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl}benzamide
CID 135509065
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 135585128
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propan-1-one
CID 135519940

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide (CID 135512280) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide?
The InChIKey is LKPAEKSKSXKYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14(19(23)20-13-7-10-15-8-3-2-4-9-15)21-18-16-11-5-6-12-17(16)26(24,25)22-18/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide has a molecular weight of 371.46 g/mol, XLogP of 1.86, 6 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-(3-phenylpropyl)propanamide is sourced from PubChem (CID 135512280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).