(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C26H22F2N3OS+ — CID 135851126

IUPAC(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1cc(/C(O)=C(\C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3OS/c1-17-16-23(18(2)31(17)22-12-8-20(28)9-13-22)25(32)24(30-14-4-3-5-15-30)26(33)29-21-10-6-19(27)7-11-21/h3-16H,1-2H3,(H-,29,32,33)/p+1
InChIKeyWJOKBOXACAQQFE-UHFFFAOYSA-O
MW462.55 g/mol
LogP5.98
Rot. Bonds5

About (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135851126) has the molecular formula C26H22F2N3OS+ and a molecular weight of 462.55 g/mol. Its IUPAC name is (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135851126
Molecular FormulaC26H22F2N3OS+
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1cc(/C(O)=C(\C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3OS/c1-17-16-23(18(2)31(17)22-12-8-20(28)9-13-22)25(32)24(30-14-4-3-5-15-30)26(33)29-21-10-6-19(27)7-11-21/h3-16H,1-2H3,(H-,29,32,33)/p+1
InChIKeyWJOKBOXACAQQFE-UHFFFAOYSA-O
XLogP5.98
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide
CID 135497552
(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135756690
1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277
[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23798851
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 26775683
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxo-N-phenylacetamide
CID 22515358
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135517775

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135851126) is (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1cc(/C(O)=C(\C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is WJOKBOXACAQQFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21F2N3OS/c1-17-16-23(18(2)31(17)22-12-8-20(28)9-13-22)25(32)24(30-14-4-3-5-15-30)26(33)29-21-10-6-19(27)7-11-21/h3-16H,1-2H3,(H-,29,32,33)/p+1.
What are the key properties of (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 462.55 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135851126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).