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

C20H14N4O2S — CID 135550914

IUPAC(NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate
SMILESO=c1[nH]c(-[n+]2ccc3ccccc3c2)c(/C=N/N=C(\[O-])c2ccccc2)s1
InChIInChI=1S/C20H14N4O2S/c25-19(15-7-2-1-3-8-15)23-21-12-17-18(22-20(26)27-17)24-11-10-14-6-4-5-9-16(14)13-24/h1-13H,(H-,21,22,23,25,26)
InChIKeyZYORMRBBKNMWHI-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.01
Rot. Bonds4

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

(NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate (PubChem CID 135550914) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate.

Molecular Properties

Compound Name(NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate
PubChem CID135550914
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name(NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate
SMILESO=c1[nH]c(-[n+]2ccc3ccccc3c2)c(/C=N/N=C(\[O-])c2ccccc2)s1
InChIInChI=1S/C20H14N4O2S/c25-19(15-7-2-1-3-8-15)23-21-12-17-18(22-20(26)27-17)24-11-10-14-6-4-5-9-16(14)13-24/h1-13H,(H-,21,22,23,25,26)
InChIKeyZYORMRBBKNMWHI-UHFFFAOYSA-N
XLogP2.01
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', '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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
The IUPAC name of (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate (CID 135550914) is (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate.
What is the SMILES notation for (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
The canonical SMILES for (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate is O=c1[nH]c(-[n+]2ccc3ccccc3c2)c(/C=N/N=C(\[O-])c2ccccc2)s1.
What is the InChIKey of (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
The InChIKey is ZYORMRBBKNMWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c25-19(15-7-2-1-3-8-15)23-21-12-17-18(22-20(26)27-17)24-11-10-14-6-4-5-9-16(14)13-24/h1-13H,(H-,21,22,23,25,26).
What are the key properties of (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate?
(NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate has a molecular weight of 374.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,Z)-N-[(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylidene]benzenecarbohydrazonate is sourced from PubChem (CID 135550914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).