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

C17H15N5O2S — CID 135550894

IUPAC(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
SMILESCCc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)cc1
InChIInChI=1S/C17H15N5O2S/c1-2-12-5-9-22(10-6-12)15-14(25-17(24)20-15)11-19-21-16(23)13-3-7-18-8-4-13/h3-11H,2H2,1H3,(H-,18,19,20,21,23,24)
InChIKeyVIRNASFSFIQNRK-UHFFFAOYSA-N
MW353.41 g/mol
LogP0.81
Rot. Bonds5

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

(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate (PubChem CID 135550894) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate.

Molecular Properties

Compound Name(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
PubChem CID135550894
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
SMILESCCc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)cc1
InChIInChI=1S/C17H15N5O2S/c1-2-12-5-9-22(10-6-12)15-14(25-17(24)20-15)11-19-21-16(23)13-3-7-18-8-4-13/h3-11H,2H2,1H3,(H-,18,19,20,21,23,24)
InChIKeyVIRNASFSFIQNRK-UHFFFAOYSA-N
XLogP0.81
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate?
The IUPAC name of (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate (CID 135550894) is (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate.
What is the SMILES notation for (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate?
The canonical SMILES for (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate is CCc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)cc1.
What is the InChIKey of (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate?
The InChIKey is VIRNASFSFIQNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-2-12-5-9-22(10-6-12)15-14(25-17(24)20-15)11-19-21-16(23)13-3-7-18-8-4-13/h3-11H,2H2,1H3,(H-,18,19,20,21,23,24).
What are the key properties of (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate?
(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate has a molecular weight of 353.41 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate is sourced from PubChem (CID 135550894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).