3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

C19H15ClN2OS2 — CID 8715276

IUPAC3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
SMILESCc1ccc[n+](C(C(=S)Nc2cccc(Cl)c2)=C([O-])c2cccs2)c1
InChIInChI=1S/C19H15ClN2OS2/c1-13-5-3-9-22(12-13)17(18(23)16-8-4-10-25-16)19(24)21-15-7-2-6-14(20)11-15/h2-12H,1H3,(H-,21,23,24)
InChIKeyHUFREGAEUZSTOX-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.12
Rot. Bonds4

About 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (PubChem CID 8715276) has the molecular formula C19H15ClN2OS2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.

Molecular Properties

Compound Name3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
PubChem CID8715276
Molecular FormulaC19H15ClN2OS2
Molecular Weight386.93 g/mol
Exact Mass386.03
IUPAC Name3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
SMILESCc1ccc[n+](C(C(=S)Nc2cccc(Cl)c2)=C([O-])c2cccs2)c1
InChIInChI=1S/C19H15ClN2OS2/c1-13-5-3-9-22(12-13)17(18(23)16-8-4-10-25-16)19(24)21-15-7-2-6-14(20)11-15/h2-12H,1H3,(H-,21,23,24)
InChIKeyHUFREGAEUZSTOX-UHFFFAOYSA-N
XLogP4.12
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
1-(3-chlorophenyl)-3-(4-ethoxyanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 4528283
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 3877190
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-thiophen-2-ylprop-2-enethioamide
CID 135761531
(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 3321504
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
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
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135849479

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The IUPAC name of 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (CID 8715276) is 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.
What is the SMILES notation for 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The canonical SMILES for 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is Cc1ccc[n+](C(C(=S)Nc2cccc(Cl)c2)=C([O-])c2cccs2)c1.
What is the InChIKey of 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The InChIKey is HUFREGAEUZSTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2OS2/c1-13-5-3-9-22(12-13)17(18(23)16-8-4-10-25-16)19(24)21-15-7-2-6-14(20)11-15/h2-12H,1H3,(H-,21,23,24).
What are the key properties of 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate has a molecular weight of 386.93 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is sourced from PubChem (CID 8715276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).