1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate

C22H19ClN2O2S — CID 8714852

IUPAC1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccccc1NC(=S)C(=C([O-])c1ccccc1Cl)[n+]1cccc(CO)c1
InChIInChI=1S/C22H19ClN2O2S/c1-15-7-2-5-11-19(15)24-22(28)20(25-12-6-8-16(13-25)14-26)21(27)17-9-3-4-10-18(17)23/h2-13,26H,14H2,1H3,(H-,24,27,28)
InChIKeyJRVOTJRHXOKONH-UHFFFAOYSA-N
MW410.93 g/mol
LogP3.55
Rot. Bonds5

About 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate

1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 8714852) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
PubChem CID8714852
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccccc1NC(=S)C(=C([O-])c1ccccc1Cl)[n+]1cccc(CO)c1
InChIInChI=1S/C22H19ClN2O2S/c1-15-7-2-5-11-19(15)24-22(28)20(25-12-6-8-16(13-25)14-26)21(27)17-9-3-4-10-18(17)23/h2-13,26H,14H2,1H3,(H-,24,27,28)
InChIKeyJRVOTJRHXOKONH-UHFFFAOYSA-N
XLogP3.55
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715332
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)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714830
(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135933929
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135761332
(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide
CID 135982897
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
CID 135982868
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 42994260
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
CID 135982770

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate (CID 8714852) is 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate is Cc1ccccc1NC(=S)C(=C([O-])c1ccccc1Cl)[n+]1cccc(CO)c1.
What is the InChIKey of 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is JRVOTJRHXOKONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-15-7-2-5-11-19(15)24-22(28)20(25-12-6-8-16(13-25)14-26)21(27)17-9-3-4-10-18(17)23/h2-13,26H,14H2,1H3,(H-,24,27,28).
What are the key properties of 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 410.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 8714852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).