(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate

C22H18FN3O4S — CID 18281979

IUPAC(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(/C([O-])=C(/C(=S)Nc2ccccc2F)[n+]2cccc(CO)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18FN3O4S/c1-14-8-9-16(11-19(14)26(29)30)21(28)20(25-10-4-5-15(12-25)13-27)22(31)24-18-7-3-2-6-17(18)23/h2-12,27H,13H2,1H3,(H-,24,28,31)
InChIKeyMSDRUGKTLBMAKP-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.95
Rot. Bonds6

About (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate

(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 18281979) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
PubChem CID18281979
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(/C([O-])=C(/C(=S)Nc2ccccc2F)[n+]2cccc(CO)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18FN3O4S/c1-14-8-9-16(11-19(14)26(29)30)21(28)20(25-10-4-5-15(12-25)13-27)22(31)24-18-7-3-2-6-17(18)23/h2-12,27H,13H2,1H3,(H-,24,28,31)
InChIKeyMSDRUGKTLBMAKP-UHFFFAOYSA-N
XLogP2.95
TPSA102.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.95
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

3-anilino-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 8715148
(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-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
CID 135982868
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8714852
(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
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
CID 135982770
(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135794899
(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6050109
3-(2,6-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8714816
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (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) is (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc(/C([O-])=C(/C(=S)Nc2ccccc2F)[n+]2cccc(CO)c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is MSDRUGKTLBMAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-14-8-9-16(11-19(14)26(29)30)21(28)20(25-10-4-5-15(12-25)13-27)22(31)24-18-7-3-2-6-17(18)23/h2-12,27H,13H2,1H3,(H-,24,28,31).
What are the key properties of (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 439.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 18281979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).