(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide

C21H17ClN3O4S+ — CID 135982770

IUPAC(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
SMILESO=[N+]([O-])c1ccc(/C(O)=C(/C(=S)Nc2ccc(Cl)cc2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C21H16ClN3O4S/c22-16-5-7-17(8-6-16)23-21(30)19(24-11-1-2-14(12-24)13-26)20(27)15-3-9-18(10-4-15)25(28)29/h1-12,26H,13H2,(H-,23,27,30)/p+1
InChIKeyWNIHISAPEVSZHJ-UHFFFAOYSA-O
MW442.90 g/mol
LogP4.35
Rot. Bonds6

About (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide

(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide (PubChem CID 135982770) has the molecular formula C21H17ClN3O4S+ and a molecular weight of 442.90 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
PubChem CID135982770
Molecular FormulaC21H17ClN3O4S+
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Name(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
SMILESO=[N+]([O-])c1ccc(/C(O)=C(/C(=S)Nc2ccc(Cl)cc2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C21H16ClN3O4S/c22-16-5-7-17(8-6-16)23-21(30)19(24-11-1-2-14(12-24)13-26)20(27)15-3-9-18(10-4-15)25(28)29/h1-12,26H,13H2,(H-,23,27,30)/p+1
InChIKeyWNIHISAPEVSZHJ-UHFFFAOYSA-O
XLogP4.35
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-thiophen-2-ylprop-2-enethioamide
CID 135761531
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
CID 135982813
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135858452
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8715350
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide (CID 135982770) is (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide is O=[N+]([O-])c1ccc(/C(O)=C(/C(=S)Nc2ccc(Cl)cc2)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide?
The InChIKey is WNIHISAPEVSZHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClN3O4S/c22-16-5-7-17(8-6-16)23-21(30)19(24-11-1-2-14(12-24)13-26)20(27)15-3-9-18(10-4-15)25(28)29/h1-12,26H,13H2,(H-,23,27,30)/p+1.
What are the key properties of (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide?
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide has a molecular weight of 442.90 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide is sourced from PubChem (CID 135982770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).