3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide

C13H17N3O3S — CID 135728938

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17N3O3S/c1-9(2)15-12(17)7-8-14-13-10-5-3-4-6-11(10)20(18,19)16-13/h3-6,9H,7-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyDUOVTOOAXQVBIN-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.64
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide (PubChem CID 135728938) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
PubChem CID135728938
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17N3O3S/c1-9(2)15-12(17)7-8-14-13-10-5-3-4-6-11(10)20(18,19)16-13/h3-6,9H,7-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyDUOVTOOAXQVBIN-UHFFFAOYSA-N
XLogP0.64
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.64
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-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 136718557
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135932416
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135900632
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
N-[4-[(2S)-butan-2-yl]phenyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135891576
N-(4-butan-2-ylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135930572
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide (CID 135728938) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide?
The InChIKey is DUOVTOOAXQVBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)15-12(17)7-8-14-13-10-5-3-4-6-11(10)20(18,19)16-13/h3-6,9H,7-8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide has a molecular weight of 295.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 135728938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).