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

C14H15N5O3S — CID 137274734

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide
SMILESCn1ccc(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C14H15N5O3S/c1-19-9-7-12(17-19)16-13(20)6-8-15-14-10-4-2-3-5-11(10)23(21,22)18-14/h2-5,7,9H,6,8H2,1H3,(H,15,18)(H,16,17,20)
InChIKeyYFDZSUXIQIIACR-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.49
Rot. Bonds4

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide (PubChem CID 137274734) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide
PubChem CID137274734
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide
SMILESCn1ccc(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C14H15N5O3S/c1-19-9-7-12(17-19)16-13(20)6-8-15-14-10-4-2-3-5-11(10)23(21,22)18-14/h2-5,7,9H,6,8H2,1H3,(H,15,18)(H,16,17,20)
InChIKeyYFDZSUXIQIIACR-UHFFFAOYSA-N
XLogP0.49
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)hexanamide
CID 135857702
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
N-(4-butan-2-ylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135930572
N-[4-[(2S)-butan-2-yl]phenyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135891576
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 135893975
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 137303654
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide (CID 137274734) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide is Cn1ccc(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide?
The InChIKey is YFDZSUXIQIIACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-19-9-7-12(17-19)16-13(20)6-8-15-14-10-4-2-3-5-11(10)23(21,22)18-14/h2-5,7,9H,6,8H2,1H3,(H,15,18)(H,16,17,20).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide has a molecular weight of 333.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 137274734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).