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

C19H19N5O2S — CID 135550892

IUPAC(NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate
SMILESCC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)cc1
InChIInChI=1S/C19H19N5O2S/c1-19(2,3)14-6-9-24(10-7-14)16-15(27-18(26)22-16)12-21-23-17(25)13-5-4-8-20-11-13/h4-12H,1-3H3,(H-,21,22,23,25,26)
InChIKeyRNEPYOYPYVRHPN-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.55
Rot. Bonds4

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

(NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate (PubChem CID 135550892) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is (NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate.

Molecular Properties

Compound Name(NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate
PubChem CID135550892
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name(NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate
SMILESCC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)cc1
InChIInChI=1S/C19H19N5O2S/c1-19(2,3)14-6-9-24(10-7-14)16-15(27-18(26)22-16)12-21-23-17(25)13-5-4-8-20-11-13/h4-12H,1-3H3,(H-,21,22,23,25,26)
InChIKeyRNEPYOYPYVRHPN-UHFFFAOYSA-N
XLogP1.55
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.55
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'}

Analyze (NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate with MolForge

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Launch Full Analysis

Related Compounds

4-(4-methylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(phenylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135650373
5-[(Benzoylhydrazono)methyl]-4-(3,4-dimethylpyridin-1-ium-1-yl)thiazol-2-olate
CID 135439715
5-[(Benzoylhydrazinylidene)methyl]-4-(2-isoquinolin-2-iumyl)-2-thiazololate
CID 135550914
4-(3-ethylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135635686
4-(3,4-dimethylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135650371
2-oxo-5-{(E)-[2-(phenylcarbonyl)hydrazinylidene]methyl}-4-(pyridinium-1-yl)-1,3-thiazol-3-ide
CID 135635907
4-(3-methylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135550896
(E)-5-((2-isonicotinoylhydrazono)methyl)-4-(4-methylpyridin-1-ium-1-yl)-2-oxothiazol-3-ide
CID 135550905
4-(3-ethylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135550908
4-(3,5-dimethylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135550910
4-(4-tert-butylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(phenylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135550916
N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
CID 135406373

Frequently Asked Questions

What is the IUPAC name of (NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
The IUPAC name of (NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate (CID 135550892) is (NE,3Z)-N-[[4-(4-tert-butylpyridin-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-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
The canonical SMILES for (NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate is CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)cc1.
What is the InChIKey of (NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
The InChIKey is RNEPYOYPYVRHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-19(2,3)14-6-9-24(10-7-14)16-15(27-18(26)22-16)12-21-23-17(25)13-5-4-8-20-11-13/h4-12H,1-3H3,(H-,21,22,23,25,26).
What are the key properties of (NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate?
(NE,3Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate has a molecular weight of 381.46 g/mol, XLogP of 1.55, 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-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-3-carbohydrazonate is sourced from PubChem (CID 135550892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).