(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide

C21H18N3O3S+ — CID 135870907

IUPAC(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(\C(=S)Nc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O3S/c1-15-10-11-16(14-18(15)24(26)27)20(25)19(23-12-6-3-7-13-23)21(28)22-17-8-4-2-5-9-17/h2-14H,1H3,(H-,22,25,28)/p+1
InChIKeyVIFDGICNNZMVSL-UHFFFAOYSA-O
MW392.46 g/mol
LogP4.51
Rot. Bonds5

About (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135870907) has the molecular formula C21H18N3O3S+ and a molecular weight of 392.46 g/mol. Its IUPAC name is (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135870907
Molecular FormulaC21H18N3O3S+
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(\C(=S)Nc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O3S/c1-15-10-11-16(14-18(15)24(26)27)20(25)19(23-12-6-3-7-13-23)21(28)22-17-8-4-2-5-9-17/h2-14H,1H3,(H-,22,25,28)/p+1
InChIKeyVIFDGICNNZMVSL-UHFFFAOYSA-O
XLogP4.51
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.51
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

(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135794899
3-anilino-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 8715148
N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473649
(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135883713
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
CID 135982813
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135982892
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797076
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135870907) is (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccc(/C(O)=C(\C(=S)Nc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is VIFDGICNNZMVSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N3O3S/c1-15-10-11-16(14-18(15)24(26)27)20(25)19(23-12-6-3-7-13-23)21(28)22-17-8-4-2-5-9-17/h2-14H,1H3,(H-,22,25,28)/p+1.
What are the key properties of (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 392.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135870907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).