(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide

C24H23ClFN2OS+ — CID 135928621

IUPAC(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)Nc2ccc(Cl)cc2)=C(\O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H22ClFN2OS/c1-24(2,3)17-12-14-28(15-13-17)21(22(29)16-4-8-19(26)9-5-16)23(30)27-20-10-6-18(25)7-11-20/h4-15H,1-3H3,(H-,27,29,30)/p+1
InChIKeyZSVCPISZNUBELU-UHFFFAOYSA-O
MW441.98 g/mol
LogP6.39
Rot. Bonds4

About (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide (PubChem CID 135928621) has the molecular formula C24H23ClFN2OS+ and a molecular weight of 441.98 g/mol. Its IUPAC name is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
PubChem CID135928621
Molecular FormulaC24H23ClFN2OS+
Molecular Weight441.98 g/mol
Exact Mass441.12
IUPAC Name(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)Nc2ccc(Cl)cc2)=C(\O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H22ClFN2OS/c1-24(2,3)17-12-14-28(15-13-17)21(22(29)16-4-8-19(26)9-5-16)23(30)27-20-10-6-18(25)7-11-20/h4-15H,1-3H3,(H-,27,29,30)/p+1
InChIKeyZSVCPISZNUBELU-UHFFFAOYSA-O
XLogP6.39
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide
CID 135891064
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
CID 135931458
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
CID 86183001
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
1-(4-chlorophenyl)-3-(3-fluoro-4-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861592
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
The IUPAC name of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide (CID 135928621) is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide.
What is the SMILES notation for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
The canonical SMILES for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide is CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccc(Cl)cc2)=C(\O)c2ccc(F)cc2)cc1.
What is the InChIKey of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
The InChIKey is ZSVCPISZNUBELU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22ClFN2OS/c1-24(2,3)17-12-14-28(15-13-17)21(22(29)16-4-8-19(26)9-5-16)23(30)27-20-10-6-18(25)7-11-20/h4-15H,1-3H3,(H-,27,29,30)/p+1.
What are the key properties of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide has a molecular weight of 441.98 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide is sourced from PubChem (CID 135928621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).