N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate

C23H18N4O2S — CID 135537267

IUPACN-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
SMILESO=c1[nH]c(-[n+]2cccc(Cc3ccccc3)c2)c(C=NN=C([O-])c2ccccc2)s1
InChIInChI=1S/C23H18N4O2S/c28-22(19-11-5-2-6-12-19)26-24-15-20-21(25-23(29)30-20)27-13-7-10-18(16-27)14-17-8-3-1-4-9-17/h1-13,15-16H,14H2,(H-,24,25,26,28,29)
InChIKeyQUGQFOZXCUJRAT-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.44
Rot. Bonds6

About N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate

N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate (PubChem CID 135537267) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate.

Molecular Properties

Compound NameN-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
PubChem CID135537267
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC NameN-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
SMILESO=c1[nH]c(-[n+]2cccc(Cc3ccccc3)c2)c(C=NN=C([O-])c2ccccc2)s1
InChIInChI=1S/C23H18N4O2S/c28-22(19-11-5-2-6-12-19)26-24-15-20-21(25-23(29)30-20)27-13-7-10-18(16-27)14-17-8-3-1-4-9-17/h1-13,15-16H,14H2,(H-,24,25,26,28,29)
InChIKeyQUGQFOZXCUJRAT-UHFFFAOYSA-N
XLogP2.44
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
CID 135447883
(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
CID 135550894
(NE,1Z)-3-carbazol-9-yl-N-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
CID 135650337
N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
CID 135904230
(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
CID 135650318
[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
CID 135650399
N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
CID 135951014
(3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate
CID 10424259
N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135635695
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713
(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate
CID 118719131
benzylbenzene;phosphoric acid
CID 161249494

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The IUPAC name of N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate (CID 135537267) is N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate.
What is the SMILES notation for N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The canonical SMILES for N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate is O=c1[nH]c(-[n+]2cccc(Cc3ccccc3)c2)c(C=NN=C([O-])c2ccccc2)s1.
What is the InChIKey of N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The InChIKey is QUGQFOZXCUJRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c28-22(19-11-5-2-6-12-19)26-24-15-20-21(25-23(29)30-20)27-13-7-10-18(16-27)14-17-8-3-1-4-9-17/h1-13,15-16H,14H2,(H-,24,25,26,28,29).
What are the key properties of N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate has a molecular weight of 414.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate is sourced from PubChem (CID 135537267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).