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

C16H13N5O2S — CID 135550896

IUPAC(NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate
SMILESCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1
InChIInChI=1S/C16H13N5O2S/c1-11-4-3-7-21(10-11)14-13(24-16(23)19-14)9-18-20-15(22)12-5-2-6-17-8-12/h2-10H,1H3,(H-,18,19,20,22,23)
InChIKeyKMLZFJWTDBRFRC-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.56
Rot. Bonds4

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

(NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate (PubChem CID 135550896) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate.

Molecular Properties

Compound Name(NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate
PubChem CID135550896
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name(NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate
SMILESCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1
InChIInChI=1S/C16H13N5O2S/c1-11-4-3-7-21(10-11)14-13(24-16(23)19-14)9-18-20-15(22)12-5-2-6-17-8-12/h2-10H,1H3,(H-,18,19,20,22,23)
InChIKeyKMLZFJWTDBRFRC-UHFFFAOYSA-N
XLogP0.56
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.56
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,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
The IUPAC name of (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate (CID 135550896) is (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate.
What is the SMILES notation for (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
The canonical SMILES for (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate is Cc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1.
What is the InChIKey of (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
The InChIKey is KMLZFJWTDBRFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-11-4-3-7-21(10-11)14-13(24-16(23)19-14)9-18-20-15(22)12-5-2-6-17-8-12/h2-10H,1H3,(H-,18,19,20,22,23).
What are the key properties of (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
(NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate has a molecular weight of 339.38 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,3Z)-N-[[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate is sourced from PubChem (CID 135550896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).