(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C21H16F2N3O4S+ — CID 135982820

IUPAC(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESO=[N+]([O-])c1cccc(/C(O)=C(/C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)c1
InChIInChI=1S/C21H15F2N3O4S/c22-21(23)30-17-9-7-15(8-10-17)24-20(31)18(25-11-2-1-3-12-25)19(27)14-5-4-6-16(13-14)26(28)29/h1-13,21H,(H-,24,27,31)/p+1
InChIKeyXAXXOPVQQDZLEQ-UHFFFAOYSA-O
MW444.44 g/mol
LogP4.81
Rot. Bonds7

About (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135982820) has the molecular formula C21H16F2N3O4S+ and a molecular weight of 444.44 g/mol. Its IUPAC name is (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135982820
Molecular FormulaC21H16F2N3O4S+
Molecular Weight444.44 g/mol
Exact Mass444.08
IUPAC Name(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESO=[N+]([O-])c1cccc(/C(O)=C(/C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)c1
InChIInChI=1S/C21H15F2N3O4S/c22-21(23)30-17-9-7-15(8-10-17)24-20(31)18(25-11-2-1-3-12-25)19(27)14-5-4-6-16(13-14)26(28)29/h1-13,21H,(H-,24,27,31)/p+1
InChIKeyXAXXOPVQQDZLEQ-UHFFFAOYSA-O
XLogP4.81
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.81
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-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136755717
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135908070
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714842
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861551
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135785229
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135480931

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135982820) is (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is O=[N+]([O-])c1cccc(/C(O)=C(/C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)c1.
What is the InChIKey of (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is XAXXOPVQQDZLEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15F2N3O4S/c22-21(23)30-17-9-7-15(8-10-17)24-20(31)18(25-11-2-1-3-12-25)19(27)14-5-4-6-16(13-14)26(28)29/h1-13,21H,(H-,24,27,31)/p+1.
What are the key properties of (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 444.44 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135982820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).