1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C22H19ClN2OS — CID 8714830

IUPAC1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccccc2Cl)[n+]2ccccc2)cc1C
InChIInChI=1S/C22H19ClN2OS/c1-15-10-11-17(14-16(15)2)24-22(27)20(25-12-6-3-7-13-25)21(26)18-8-4-5-9-19(18)23/h3-14H,1-2H3,(H-,24,26,27)
InChIKeyPIAVOAILGCWCOD-UHFFFAOYSA-N
MW394.93 g/mol
LogP4.37
Rot. Bonds4

About 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 8714830) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID8714830
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccccc2Cl)[n+]2ccccc2)cc1C
InChIInChI=1S/C22H19ClN2OS/c1-15-10-11-17(14-16(15)2)24-22(27)20(25-12-6-3-7-13-25)21(26)18-8-4-5-9-19(18)23/h3-14H,1-2H3,(H-,24,26,27)
InChIKeyPIAVOAILGCWCOD-UHFFFAOYSA-N
XLogP4.37
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
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

1-(4-chlorophenyl)-3-(3-fluoro-4-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861592
3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714842
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715332
(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876385
3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797093
1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 3663649
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8714852
(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 42992908
(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6088826
(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6008693
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 7973777

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 8714830) is 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is Cc1ccc(NC(=S)C(=C([O-])c2ccccc2Cl)[n+]2ccccc2)cc1C.
What is the InChIKey of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is PIAVOAILGCWCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-15-10-11-17(14-16(15)2)24-22(27)20(25-12-6-3-7-13-25)21(26)18-8-4-5-9-19(18)23/h3-14H,1-2H3,(H-,24,26,27).
What are the key properties of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 394.93 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 8714830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).