(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide

C24H23Cl2N2OS+ — CID 135931458

IUPAC(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C24H22Cl2N2OS/c1-24(2,3)16-11-13-28(14-12-16)21(23(30)27-18-7-5-4-6-8-18)22(29)19-15-17(25)9-10-20(19)26/h4-15H,1-3H3,(H-,27,29,30)/p+1
InChIKeyILJAJZOUJOJTSA-UHFFFAOYSA-O
MW458.43 g/mol
LogP6.90
Rot. Bonds4

About (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide (PubChem CID 135931458) has the molecular formula C24H23Cl2N2OS+ and a molecular weight of 458.43 g/mol. Its IUPAC name is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
PubChem CID135931458
Molecular FormulaC24H23Cl2N2OS+
Molecular Weight458.43 g/mol
Exact Mass457.09
IUPAC Name(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C24H22Cl2N2OS/c1-24(2,3)16-11-13-28(14-12-16)21(23(30)27-18-7-5-4-6-8-18)22(29)19-15-17(25)9-10-20(19)26/h4-15H,1-3H3,(H-,27,29,30)/p+1
InChIKeyILJAJZOUJOJTSA-UHFFFAOYSA-O
XLogP6.90
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 56.90
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

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135928621
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434
(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide
CID 135906834
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876385
2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761583
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
(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-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761370

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide?
The IUPAC name of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide (CID 135931458) is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide.
What is the SMILES notation for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide?
The canonical SMILES for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide is CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide?
The InChIKey is ILJAJZOUJOJTSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22Cl2N2OS/c1-24(2,3)16-11-13-28(14-12-16)21(23(30)27-18-7-5-4-6-8-18)22(29)19-15-17(25)9-10-20(19)26/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)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide?
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide has a molecular weight of 458.43 g/mol, XLogP of 6.90, 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)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide is sourced from PubChem (CID 135931458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).