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

C16H12N4O2S — CID 135635907

IUPAC(NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate
SMILESO=c1[nH]c(-[n+]2ccccc2)c(/C=N/N=C(\[O-])c2ccccc2)s1
InChIInChI=1S/C16H12N4O2S/c21-15(12-7-3-1-4-8-12)19-17-11-13-14(18-16(22)23-13)20-9-5-2-6-10-20/h1-11H,(H-,17,18,19,21,22)
InChIKeyCPYOGJHQTOMKEA-UHFFFAOYSA-N
MW324.37 g/mol
LogP0.85
Rot. Bonds4

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

(NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate (PubChem CID 135635907) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate.

Molecular Properties

Compound Name(NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate
PubChem CID135635907
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name(NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate
SMILESO=c1[nH]c(-[n+]2ccccc2)c(/C=N/N=C(\[O-])c2ccccc2)s1
InChIInChI=1S/C16H12N4O2S/c21-15(12-7-3-1-4-8-12)19-17-11-13-14(18-16(22)23-13)20-9-5-2-6-10-20/h1-11H,(H-,17,18,19,21,22)
InChIKeyCPYOGJHQTOMKEA-UHFFFAOYSA-N
XLogP0.85
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
The IUPAC name of (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate (CID 135635907) is (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate.
What is the SMILES notation for (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
The canonical SMILES for (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate is O=c1[nH]c(-[n+]2ccccc2)c(/C=N/N=C(\[O-])c2ccccc2)s1.
What is the InChIKey of (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
The InChIKey is CPYOGJHQTOMKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c21-15(12-7-3-1-4-8-12)19-17-11-13-14(18-16(22)23-13)20-9-5-2-6-10-20/h1-11H,(H-,17,18,19,21,22).
What are the key properties of (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
(NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate has a molecular weight of 324.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,Z)-N-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate is sourced from PubChem (CID 135635907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).