N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide

C17H15N4O2S+ — CID 135904230

IUPACN-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
SMILESCc1ccc[n+](-c2[nH]c(=O)sc2/C=N\NC(=O)c2ccccc2)c1
InChIInChI=1S/C17H14N4O2S/c1-12-6-5-9-21(11-12)15-14(24-17(23)19-15)10-18-20-16(22)13-7-3-2-4-8-13/h2-11H,1H3,(H-,18,19,20,22,23)/p+1
InChIKeyHUFUENGPOQOSBS-UHFFFAOYSA-O
MW339.40 g/mol
LogP1.79
Rot. Bonds4

About N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide

N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide (PubChem CID 135904230) has the molecular formula C17H15N4O2S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
PubChem CID135904230
Molecular FormulaC17H15N4O2S+
Molecular Weight339.40 g/mol
Exact Mass339.09
IUPAC NameN-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
SMILESCc1ccc[n+](-c2[nH]c(=O)sc2/C=N\NC(=O)c2ccccc2)c1
InChIInChI=1S/C17H14N4O2S/c1-12-6-5-9-21(11-12)15-14(24-17(23)19-15)10-18-20-16(22)13-7-3-2-4-8-13/h2-11H,1H3,(H-,18,19,20,22,23)/p+1
InChIKeyHUFUENGPOQOSBS-UHFFFAOYSA-O
XLogP1.79
TPSA78.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135858390
1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea
CID 3820221
[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
CID 135650399
N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
CID 135537267
N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135635695
N-[(4-methylthiadiazol-5-yl)methylideneamino]benzamide
CID 172773901
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide
CID 14987546
N-[(Z)-(4-hydroxy-6-methyl-2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 136774436
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
4-phenyl-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6132987
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]benzamide
CID 135406892

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide?
The IUPAC name of N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide (CID 135904230) is N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide is Cc1ccc[n+](-c2[nH]c(=O)sc2/C=N\NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide?
The InChIKey is HUFUENGPOQOSBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4O2S/c1-12-6-5-9-21(11-12)15-14(24-17(23)19-15)10-18-20-16(22)13-7-3-2-4-8-13/h2-11H,1H3,(H-,18,19,20,22,23)/p+1.
What are the key properties of N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide?
N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide has a molecular weight of 339.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 135904230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).