N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide

C19H14N5O2S+ — CID 135858390

IUPACN-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1sc(=O)[nH]c1-[n+]1ccc2ccccc2c1)c1ccncc1
InChIInChI=1S/C19H13N5O2S/c25-18(14-5-8-20-9-6-14)23-21-11-16-17(22-19(26)27-16)24-10-7-13-3-1-2-4-15(13)12-24/h1-12H,(H-,20,21,22,23,25,26)/p+1
InChIKeyVGAYLUPOYYKOKX-UHFFFAOYSA-O
MW376.42 g/mol
LogP2.03
Rot. Bonds4

About N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide

N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide (PubChem CID 135858390) has the molecular formula C19H14N5O2S+ and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
PubChem CID135858390
Molecular FormulaC19H14N5O2S+
Molecular Weight376.42 g/mol
Exact Mass376.09
IUPAC NameN-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1sc(=O)[nH]c1-[n+]1ccc2ccccc2c1)c1ccncc1
InChIInChI=1S/C19H13N5O2S/c25-18(14-5-8-20-9-6-14)23-21-11-16-17(22-19(26)27-16)24-10-7-13-3-1-2-4-15(13)12-24/h1-12H,(H-,20,21,22,23,25,26)/p+1
InChIKeyVGAYLUPOYYKOKX-UHFFFAOYSA-O
XLogP2.03
TPSA91.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', '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-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
CID 135904230
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
1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea
CID 3820221
N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
CID 135951014
[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
CID 135650399
(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
CID 135550894
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 135444093
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
CID 6869053
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
CID 5404552
N-[(Z)-(6-methyl-2-oxo-1H-quinolin-3-yl)methylideneamino]pyridine-4-carboxamide
CID 136800738

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide (CID 135858390) is N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1sc(=O)[nH]c1-[n+]1ccc2ccccc2c1)c1ccncc1.
What is the InChIKey of N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide?
The InChIKey is VGAYLUPOYYKOKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13N5O2S/c25-18(14-5-8-20-9-6-14)23-21-11-16-17(22-19(26)27-16)24-10-7-13-3-1-2-4-15(13)12-24/h1-12H,(H-,20,21,22,23,25,26)/p+1.
What are the key properties of N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide?
N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135858390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).