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

C23H22N3O4S+ — CID 135982868

IUPAC(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
SMILESCc1cccc(NC(=S)/C(=C(\O)c2cccc([N+](=O)[O-])c2)[n+]2cccc(CO)c2)c1C
InChIInChI=1S/C23H21N3O4S/c1-15-6-3-10-20(16(15)2)24-23(31)21(25-11-5-7-17(13-25)14-27)22(28)18-8-4-9-19(12-18)26(29)30/h3-13,27H,14H2,1-2H3,(H-,24,28,31)/p+1
InChIKeyIFDCJOIMZLOFTR-UHFFFAOYSA-O
MW436.51 g/mol
LogP4.31
Rot. Bonds6

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

(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide (PubChem CID 135982868) has the molecular formula C23H22N3O4S+ and a molecular weight of 436.51 g/mol. Its IUPAC name is (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
PubChem CID135982868
Molecular FormulaC23H22N3O4S+
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
SMILESCc1cccc(NC(=S)/C(=C(\O)c2cccc([N+](=O)[O-])c2)[n+]2cccc(CO)c2)c1C
InChIInChI=1S/C23H21N3O4S/c1-15-6-3-10-20(16(15)2)24-23(31)21(25-11-5-7-17(13-25)14-27)22(28)18-8-4-9-19(12-18)26(29)30/h3-13,27H,14H2,1-2H3,(H-,24,28,31)/p+1
InChIKeyIFDCJOIMZLOFTR-UHFFFAOYSA-O
XLogP4.31
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.31
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

3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797076
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135908070
(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-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
CID 135982813
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
CID 135982770
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 18281979
3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861551
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide?
The IUPAC name of (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide (CID 135982868) is (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide?
The canonical SMILES for (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide is Cc1cccc(NC(=S)/C(=C(\O)c2cccc([N+](=O)[O-])c2)[n+]2cccc(CO)c2)c1C.
What is the InChIKey of (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide?
The InChIKey is IFDCJOIMZLOFTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O4S/c1-15-6-3-10-20(16(15)2)24-23(31)21(25-11-5-7-17(13-25)14-27)22(28)18-8-4-9-19(12-18)26(29)30/h3-13,27H,14H2,1-2H3,(H-,24,28,31)/p+1.
What are the key properties of (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide?
(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide has a molecular weight of 436.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide is sourced from PubChem (CID 135982868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).