(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

C26H26N2O4S — CID 6162604

IUPAC(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCCOc1ccccc1NC(=S)/C(=C(/[O-])c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1
InChIInChI=1S/C26H26N2O4S/c1-3-18-11-13-28(14-12-18)24(26(33)27-20-7-5-6-8-21(20)30-4-2)25(29)19-9-10-22-23(17-19)32-16-15-31-22/h5-14,17H,3-4,15-16H2,1-2H3,(H-,27,29,33)
InChIKeyYYVDDTXYGXIHAB-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.83
Rot. Bonds7

About (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 6162604) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
PubChem CID6162604
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCCOc1ccccc1NC(=S)/C(=C(/[O-])c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1
InChIInChI=1S/C26H26N2O4S/c1-3-18-11-13-28(14-12-18)24(26(33)27-20-7-5-6-8-21(20)30-4-2)25(29)19-9-10-22-23(17-19)32-16-15-31-22/h5-14,17H,3-4,15-16H2,1-2H3,(H-,27,29,33)
InChIKeyYYVDDTXYGXIHAB-UHFFFAOYSA-N
XLogP3.83
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 4258086
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
CID 3918024
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46624598
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876335
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135766327
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6273350
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 1437915
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)cyclopropane-1-carboxamide
CID 113198740
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 42883794
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline
CID 112815839
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (CID 6162604) is (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is CCOc1ccccc1NC(=S)/C(=C(/[O-])c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1.
What is the InChIKey of (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is YYVDDTXYGXIHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-3-18-11-13-28(14-12-18)24(26(33)27-20-7-5-6-8-21(20)30-4-2)25(29)19-9-10-22-23(17-19)32-16-15-31-22/h5-14,17H,3-4,15-16H2,1-2H3,(H-,27,29,33).
What are the key properties of (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 462.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 6162604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).