1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C19H13ClF2N2O2S2 — CID 3924927

IUPAC1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILES[O-]C(=C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C19H13ClF2N2O2S2/c20-15-9-8-14(28-15)17(25)16(24-10-2-1-3-11-24)18(27)23-12-4-6-13(7-5-12)26-19(21)22/h1-11,19H,(H-,23,25,27)
InChIKeyZDWMVFHJNCBSFI-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.42
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 3924927) has the molecular formula C19H13ClF2N2O2S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID3924927
Molecular FormulaC19H13ClF2N2O2S2
Molecular Weight438.91 g/mol
Exact Mass438.01
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILES[O-]C(=C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C19H13ClF2N2O2S2/c20-15-9-8-14(28-15)17(25)16(24-10-2-1-3-11-24)18(27)23-12-4-6-13(7-5-12)26-19(21)22/h1-11,19H,(H-,23,25,27)
InChIKeyZDWMVFHJNCBSFI-UHFFFAOYSA-N
XLogP4.42
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.42
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861563
1-(5-chlorothiophen-2-yl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861463
(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6088826
1-[4-(difluoromethoxy)phenyl]-3-(2-fluoroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3883714
N-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136755717
(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982820
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135480931
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135785229
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
CID 135932265

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 3924927) is 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is [O-]C(=C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is ZDWMVFHJNCBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O2S2/c20-15-9-8-14(28-15)17(25)16(24-10-2-1-3-11-24)18(27)23-12-4-6-13(7-5-12)26-19(21)22/h1-11,19H,(H-,23,25,27).
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 438.91 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 3924927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).