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

C20H18N3O4S+ — CID 135883713

IUPAC(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(\C(=S)NCc2ccco2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-14-7-8-15(12-17(14)23(25)26)19(24)18(22-9-3-2-4-10-22)20(28)21-13-16-6-5-11-27-16/h2-12H,13H2,1H3,(H-,21,24,28)/p+1
InChIKeyZRGSGGRNVHYNKQ-UHFFFAOYSA-O
MW396.45 g/mol
LogP3.78
Rot. Bonds6

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

(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135883713) has the molecular formula C20H18N3O4S+ and a molecular weight of 396.45 g/mol. Its IUPAC name is (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135883713
Molecular FormulaC20H18N3O4S+
Molecular Weight396.45 g/mol
Exact Mass396.10
IUPAC Name(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(\C(=S)NCc2ccco2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-14-7-8-15(12-17(14)23(25)26)19(24)18(22-9-3-2-4-10-22)20(28)21-13-16-6-5-11-27-16/h2-12H,13H2,1H3,(H-,21,24,28)/p+1
InChIKeyZRGSGGRNVHYNKQ-UHFFFAOYSA-O
XLogP3.78
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473649
(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135794899
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135501973
(E)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982805
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 34736405
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982722
(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)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704
3-anilino-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 8715148

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135883713) is (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccc(/C(O)=C(\C(=S)NCc2ccco2)[n+]2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is ZRGSGGRNVHYNKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O4S/c1-14-7-8-15(12-17(14)23(25)26)19(24)18(22-9-3-2-4-10-22)20(28)21-13-16-6-5-11-27-16/h2-12H,13H2,1H3,(H-,21,24,28)/p+1.
What are the key properties of (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 396.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135883713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).