3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C21H16ClFN2OS — CID 7973777

IUPAC3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCc1c(Cl)cccc1NC(=S)C(=C([O-])c1ccc(F)cc1)[n+]1ccccc1
InChIInChI=1S/C21H16ClFN2OS/c1-14-17(22)6-5-7-18(14)24-21(27)19(25-12-3-2-4-13-25)20(26)15-8-10-16(23)11-9-15/h2-13H,1H3,(H-,24,26,27)
InChIKeySCUXZRJKSUCUSC-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.20
Rot. Bonds4

About 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 7973777) has the molecular formula C21H16ClFN2OS and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID7973777
Molecular FormulaC21H16ClFN2OS
Molecular Weight398.89 g/mol
Exact Mass398.07
IUPAC Name3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCc1c(Cl)cccc1NC(=S)C(=C([O-])c1ccc(F)cc1)[n+]1ccccc1
InChIInChI=1S/C21H16ClFN2OS/c1-14-17(22)6-5-7-18(14)24-21(27)19(25-12-3-2-4-13-25)20(26)15-8-10-16(23)11-9-15/h2-13H,1H3,(H-,24,26,27)
InChIKeySCUXZRJKSUCUSC-UHFFFAOYSA-N
XLogP4.20
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.20
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

(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982941
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135849479
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797076
(Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 46248667
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498639
3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5111417
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide
CID 135891064
1-(5-chlorothiophen-2-yl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861463
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 7973777) is 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is Cc1c(Cl)cccc1NC(=S)C(=C([O-])c1ccc(F)cc1)[n+]1ccccc1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is SCUXZRJKSUCUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2OS/c1-14-17(22)6-5-7-18(14)24-21(27)19(25-12-3-2-4-13-25)20(26)15-8-10-16(23)11-9-15/h2-13H,1H3,(H-,24,26,27).
What are the key properties of 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 398.89 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 7973777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).