3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate

C22H19N3O3S — CID 8715350

IUPAC3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[n+]2cccc(C)c2)cc1
InChIInChI=1S/C22H19N3O3S/c1-15-5-9-18(10-6-15)23-22(29)20(24-13-3-4-16(2)14-24)21(26)17-7-11-19(12-8-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)
InChIKeyYKFCDWUVORXFTD-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.62
Rot. Bonds5

About 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate

3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 8715350) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
PubChem CID8715350
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[n+]2cccc(C)c2)cc1
InChIInChI=1S/C22H19N3O3S/c1-15-5-9-18(10-6-15)23-22(29)20(24-13-3-4-16(2)14-24)21(26)17-7-11-19(12-8-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)
InChIKeyYKFCDWUVORXFTD-UHFFFAOYSA-N
XLogP3.62
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

3-(2,6-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8714816
2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 3946390
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655
3-anilino-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 8715148
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
(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)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499
3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4310384
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
CID 135982770
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate (CID 8715350) is 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc(NC(=S)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[n+]2cccc(C)c2)cc1.
What is the InChIKey of 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is YKFCDWUVORXFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-5-9-18(10-6-15)23-22(29)20(24-13-3-4-16(2)14-24)21(26)17-7-11-19(12-8-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29).
What are the key properties of 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate?
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 405.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 8715350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).