N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide

C14H18N4O4S — CID 135926631

IUPACN'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
SMILESCC(C)C(=O)NNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18N4O4S/c1-9(2)14(20)17-16-12(19)7-8-15-13-10-5-3-4-6-11(10)23(21,22)18-13/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyVACKHMIQXZJSHR-UHFFFAOYSA-N
MW338.39 g/mol
LogP-0.08
Rot. Bonds4

About N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide

N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide (PubChem CID 135926631) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide.

Molecular Properties

Compound NameN'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
PubChem CID135926631
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
SMILESCC(C)C(=O)NNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18N4O4S/c1-9(2)14(20)17-16-12(19)7-8-15-13-10-5-3-4-6-11(10)23(21,22)18-13/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyVACKHMIQXZJSHR-UHFFFAOYSA-N
XLogP-0.08
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
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-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135883723
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-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
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-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 135893975
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 136718557

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide?
The IUPAC name of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide (CID 135926631) is N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide.
What is the SMILES notation for N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide?
The canonical SMILES for N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide is CC(C)C(=O)NNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide?
The InChIKey is VACKHMIQXZJSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-9(2)14(20)17-16-12(19)7-8-15-13-10-5-3-4-6-11(10)23(21,22)18-13/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide?
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide has a molecular weight of 338.39 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide is sourced from PubChem (CID 135926631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).