(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide

C21H17ClN3O3S+ — CID 135928655

IUPAC(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
SMILESCc1ccc[n+](/C(C(=S)Nc2ccc(Cl)cc2)=C(\O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-14-3-2-12-24(13-14)19(21(29)23-17-8-6-16(22)7-9-17)20(26)15-4-10-18(11-5-15)25(27)28/h2-13H,1H3,(H-,23,26,29)/p+1
InChIKeyMAYASLBJWJRXSG-UHFFFAOYSA-O
MW426.91 g/mol
LogP5.17
Rot. Bonds5

About (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide

(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide (PubChem CID 135928655) has the molecular formula C21H17ClN3O3S+ and a molecular weight of 426.91 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
PubChem CID135928655
Molecular FormulaC21H17ClN3O3S+
Molecular Weight426.91 g/mol
Exact Mass426.07
IUPAC Name(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
SMILESCc1ccc[n+](/C(C(=S)Nc2ccc(Cl)cc2)=C(\O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-14-3-2-12-24(13-14)19(21(29)23-17-8-6-16(22)7-9-17)20(26)15-4-10-18(11-5-15)25(27)28/h2-13H,1H3,(H-,23,26,29)/p+1
InChIKeyMAYASLBJWJRXSG-UHFFFAOYSA-O
XLogP5.17
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
CID 135982770
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8715350
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982941
3-(2,6-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8714816
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434
3-anilino-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 8715148

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide (CID 135928655) is (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide is Cc1ccc[n+](/C(C(=S)Nc2ccc(Cl)cc2)=C(\O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?
The InChIKey is MAYASLBJWJRXSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClN3O3S/c1-14-3-2-12-24(13-14)19(21(29)23-17-8-6-16(22)7-9-17)20(26)15-4-10-18(11-5-15)25(27)28/h2-13H,1H3,(H-,23,26,29)/p+1.
What are the key properties of (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide has a molecular weight of 426.91 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide is sourced from PubChem (CID 135928655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).