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

C20H18N6O4S — CID 136701510

IUPACN'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N6O4S/c1-12(21-18-14-9-5-6-10-17(14)31(29,30)26-18)19(27)24-25-20(28)16-11-15(22-23-16)13-7-3-2-4-8-13/h2-12H,1H3,(H,21,26)(H,22,23)(H,24,27)(H,25,28)/t12-/m1/s1
InChIKeyOJGRRLOJOAMLCT-GFCCVEGCSA-N
MW438.47 g/mol
LogP0.96
Rot. Bonds4

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

N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 136701510) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID136701510
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC NameN'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N6O4S/c1-12(21-18-14-9-5-6-10-17(14)31(29,30)26-18)19(27)24-25-20(28)16-11-15(22-23-16)13-7-3-2-4-8-13/h2-12H,1H3,(H,21,26)(H,22,23)(H,24,27)(H,25,28)/t12-/m1/s1
InChIKeyOJGRRLOJOAMLCT-GFCCVEGCSA-N
XLogP0.96
TPSA145.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 50.96
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'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135535624
N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]pyridine-2-carbohydrazide
CID 136827036
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 135686693
N'-(2,2-diphenylacetyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 4787905
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
N'-(2-hydroxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27698464
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
CID 135925710

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 136701510) is N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is C[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is OJGRRLOJOAMLCT-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-12(21-18-14-9-5-6-10-17(14)31(29,30)26-18)19(27)24-25-20(28)16-11-15(22-23-16)13-7-3-2-4-8-13/h2-12H,1H3,(H,21,26)(H,22,23)(H,24,27)(H,25,28)/t12-/m1/s1.
What are the key properties of N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[(2R)-2-[(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 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 136701510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).