N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide

C24H22N5O3S+ — CID 135635695

IUPACN-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide
SMILESCN(C)c1ccc(-c2cc[n+](-c3[nH]c(=O)sc3/C=N/NC(=O)c3ccccc3O)cc2)cc1
InChIInChI=1S/C24H21N5O3S/c1-28(2)18-9-7-16(8-10-18)17-11-13-29(14-12-17)22-21(33-24(32)26-22)15-25-27-23(31)19-5-3-4-6-20(19)30/h3-15H,1-2H3,(H2-,25,26,27,30,31,32)/p+1
InChIKeyFAHAWABFMOAJPB-UHFFFAOYSA-O
MW460.54 g/mol
LogP2.92
Rot. Bonds6

About N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide

N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide (PubChem CID 135635695) has the molecular formula C24H22N5O3S+ and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide
PubChem CID135635695
Molecular FormulaC24H22N5O3S+
Molecular Weight460.54 g/mol
Exact Mass460.14
IUPAC NameN-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide
SMILESCN(C)c1ccc(-c2cc[n+](-c3[nH]c(=O)sc3/C=N/NC(=O)c3ccccc3O)cc2)cc1
InChIInChI=1S/C24H21N5O3S/c1-28(2)18-9-7-16(8-10-18)17-11-13-29(14-12-17)22-21(33-24(32)26-22)15-25-27-23(31)19-5-3-4-6-20(19)30/h3-15H,1-2H3,(H2-,25,26,27,30,31,32)/p+1
InChIKeyFAHAWABFMOAJPB-UHFFFAOYSA-O
XLogP2.92
TPSA101.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
CID 135951014
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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 6868994
2-hydroxy-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5417784
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfamoylbenzamide
CID 177470196
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-oxo-1H-quinoline-4-carboxamide
CID 5347000
5-amino-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4604645
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
2-hydroxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6898847
N-[(4-tert-butylphenyl)methylideneamino]-2-hydroxybenzamide
CID 793892

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 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) is N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide is CN(C)c1ccc(-c2cc[n+](-c3[nH]c(=O)sc3/C=N/NC(=O)c3ccccc3O)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is FAHAWABFMOAJPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N5O3S/c1-28(2)18-9-7-16(8-10-18)17-11-13-29(14-12-17)22-21(33-24(32)26-22)15-25-27-23(31)19-5-3-4-6-20(19)30/h3-15H,1-2H3,(H2-,25,26,27,30,31,32)/p+1.
What are the key properties of N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide?
N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 460.54 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 135635695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).