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

C20H20N4O2S — CID 135550916

IUPAC(NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
SMILESCC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1
InChIInChI=1S/C20H20N4O2S/c1-20(2,3)15-9-11-24(12-10-15)17-16(27-19(26)22-17)13-21-23-18(25)14-7-5-4-6-8-14/h4-13H,1-3H3,(H-,21,22,23,25,26)
InChIKeyQALBXSLEGIZYDF-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.15
Rot. Bonds4

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

(NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate (PubChem CID 135550916) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate.

Molecular Properties

Compound Name(NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
PubChem CID135550916
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
SMILESCC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1
InChIInChI=1S/C20H20N4O2S/c1-20(2,3)15-9-11-24(12-10-15)17-16(27-19(26)22-17)13-21-23-18(25)14-7-5-4-6-8-14/h4-13H,1-3H3,(H-,21,22,23,25,26)
InChIKeyQALBXSLEGIZYDF-UHFFFAOYSA-N
XLogP2.15
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.15
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-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The IUPAC name of (NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate (CID 135550916) is (NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate.
What is the SMILES notation for (NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The canonical SMILES for (NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate is CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1.
What is the InChIKey of (NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
The InChIKey is QALBXSLEGIZYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-20(2,3)15-9-11-24(12-10-15)17-16(27-19(26)22-17)13-21-23-18(25)14-7-5-4-6-8-14/h4-13H,1-3H3,(H-,21,22,23,25,26).
What are the key properties of (NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate?
(NE,Z)-N-[[4-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate has a molecular weight of 380.47 g/mol, XLogP of 2.15, 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-(4-tert-butylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate is sourced from PubChem (CID 135550916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).