(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C22H20N3O3S+ — CID 135908070

IUPAC(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCc1ccccc1NC(=S)/C(=C(/O)c1cccc([N+](=O)[O-])c1)[n+]1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-2-16-9-4-5-12-19(16)23-22(29)20(24-13-6-3-7-14-24)21(26)17-10-8-11-18(15-17)25(27)28/h3-15H,2H2,1H3,(H-,23,26,29)/p+1
InChIKeyIDJDQGGRAGCKID-UHFFFAOYSA-O
MW406.49 g/mol
LogP4.77
Rot. Bonds6

About (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135908070) has the molecular formula C22H20N3O3S+ and a molecular weight of 406.49 g/mol. Its IUPAC name is (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135908070
Molecular FormulaC22H20N3O3S+
Molecular Weight406.49 g/mol
Exact Mass406.12
IUPAC Name(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCc1ccccc1NC(=S)/C(=C(/O)c1cccc([N+](=O)[O-])c1)[n+]1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-2-16-9-4-5-12-19(16)23-22(29)20(24-13-6-3-7-14-24)21(26)17-10-8-11-18(15-17)25(27)28/h3-15H,2H2,1H3,(H-,23,26,29)/p+1
InChIKeyIDJDQGGRAGCKID-UHFFFAOYSA-O
XLogP4.77
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861551
3-(naphthalen-1-ylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4299312
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689
(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
CID 135982868
(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982820
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797076
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714842
(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982941

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135908070) is (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCc1ccccc1NC(=S)/C(=C(/O)c1cccc([N+](=O)[O-])c1)[n+]1ccccc1.
What is the InChIKey of (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is IDJDQGGRAGCKID-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O3S/c1-2-16-9-4-5-12-19(16)23-22(29)20(24-13-6-3-7-14-24)21(26)17-10-8-11-18(15-17)25(27)28/h3-15H,2H2,1H3,(H-,23,26,29)/p+1.
What are the key properties of (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 406.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135908070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).