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

C18H16N4O2S — CID 135439715

IUPAC(NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
SMILESCc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1C
InChIInChI=1S/C18H16N4O2S/c1-12-8-9-22(11-13(12)2)16-15(25-18(24)20-16)10-19-21-17(23)14-6-4-3-5-7-14/h3-11H,1-2H3,(H-,19,20,21,23,24)
InChIKeyVSCQQXWNOGFHHT-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.47
Rot. Bonds4

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

(NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate (PubChem CID 135439715) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is (NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate.

Molecular Properties

Compound Name(NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
PubChem CID135439715
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name(NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
SMILESCc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1C
InChIInChI=1S/C18H16N4O2S/c1-12-8-9-22(11-13(12)2)16-15(25-18(24)20-16)10-19-21-17(23)14-6-4-3-5-7-14/h3-11H,1-2H3,(H-,19,20,21,23,24)
InChIKeyVSCQQXWNOGFHHT-UHFFFAOYSA-N
XLogP1.47
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.47
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-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The IUPAC name of (NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate (CID 135439715) is (NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate.
What is the SMILES notation for (NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The canonical SMILES for (NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate is Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1C.
What is the InChIKey of (NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The InChIKey is VSCQQXWNOGFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12-8-9-22(11-13(12)2)16-15(25-18(24)20-16)10-19-21-17(23)14-6-4-3-5-7-14/h3-11H,1-2H3,(H-,19,20,21,23,24).
What are the key properties of (NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
(NE,Z)-N-[[4-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate has a molecular weight of 352.42 g/mol, XLogP of 1.47, 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-(3,4-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate is sourced from PubChem (CID 135439715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).