N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C20H18N6O4S — CID 135535624

IUPACN'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N6O4S/c27-18(10-11-21-19-14-8-4-5-9-17(14)31(29,30)26-19)24-25-20(28)16-12-15(22-23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,26)(H,22,23)(H,24,27)(H,25,28)
InChIKeyCUGIHPOEEUZXBX-UHFFFAOYSA-N
MW438.47 g/mol
LogP0.97
Rot. Bonds5

About N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 135535624) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID135535624
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC NameN'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N6O4S/c27-18(10-11-21-19-14-8-4-5-9-17(14)31(29,30)26-19)24-25-20(28)16-12-15(22-23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,26)(H,22,23)(H,24,27)(H,25,28)
InChIKeyCUGIHPOEEUZXBX-UHFFFAOYSA-N
XLogP0.97
TPSA145.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 136701510
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
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-propan-2-ylpropanamide
CID 135728938
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide
CID 137274734

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 135535624) is N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is CUGIHPOEEUZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c27-18(10-11-21-19-14-8-4-5-9-17(14)31(29,30)26-19)24-25-20(28)16-12-15(22-23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,26)(H,22,23)(H,24,27)(H,25,28).
What are the key properties of N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 438.47 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 135535624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).