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

C23H22N3O5S+ — CID 135982813

IUPAC(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
SMILESCOc1ccc(NC(=S)/C(=C(\O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C23H21N3O5S/c1-15-5-6-17(12-20(15)26(29)30)22(28)21(25-11-3-4-16(13-25)14-27)23(32)24-18-7-9-19(31-2)10-8-18/h3-13,27H,14H2,1-2H3,(H-,24,28,32)/p+1
InChIKeyATMZBZRJTYPZJT-UHFFFAOYSA-O
MW452.51 g/mol
LogP4.01
Rot. Bonds7

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

(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide (PubChem CID 135982813) has the molecular formula C23H22N3O5S+ and a molecular weight of 452.51 g/mol. Its IUPAC name is (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
PubChem CID135982813
Molecular FormulaC23H22N3O5S+
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
SMILESCOc1ccc(NC(=S)/C(=C(\O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C23H21N3O5S/c1-15-5-6-17(12-20(15)26(29)30)22(28)21(25-11-3-4-16(13-25)14-27)23(32)24-18-7-9-19(31-2)10-8-18/h3-13,27H,14H2,1-2H3,(H-,24,28,32)/p+1
InChIKeyATMZBZRJTYPZJT-UHFFFAOYSA-O
XLogP4.01
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(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
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
3-anilino-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 8715148
(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
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
CID 135982770
(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
CID 135982868
(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135794899
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716
(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982746
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
CID 135870658

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide?
The IUPAC name of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide (CID 135982813) is (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide?
The canonical SMILES for (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide is COc1ccc(NC(=S)/C(=C(\O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide?
The InChIKey is ATMZBZRJTYPZJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O5S/c1-15-5-6-17(12-20(15)26(29)30)22(28)21(25-11-3-4-16(13-25)14-27)23(32)24-18-7-9-19(31-2)10-8-18/h3-13,27H,14H2,1-2H3,(H-,24,28,32)/p+1.
What are the key properties of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide?
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide has a molecular weight of 452.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide is sourced from PubChem (CID 135982813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).