(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C23H21N2O3S+ — CID 135876335

IUPAC(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccccc1NC(=S)/C(=C(/O)c1ccc2c(c1)OCCO2)[n+]1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-16-7-3-4-8-18(16)24-23(29)21(25-11-5-2-6-12-25)22(26)17-9-10-19-20(15-17)28-14-13-27-19/h2-12,15H,13-14H2,1H3,(H-,24,26,29)/p+1
InChIKeyBHGOHDWNDHLUGD-UHFFFAOYSA-O
MW405.50 g/mol
LogP4.38
Rot. Bonds4

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135876335) has the molecular formula C23H21N2O3S+ and a molecular weight of 405.50 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135876335
Molecular FormulaC23H21N2O3S+
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccccc1NC(=S)/C(=C(/O)c1ccc2c(c1)OCCO2)[n+]1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-16-7-3-4-8-18(16)24-23(29)21(25-11-5-2-6-12-25)22(26)17-9-10-19-20(15-17)28-14-13-27-19/h2-12,15H,13-14H2,1H3,(H-,24,26,29)/p+1
InChIKeyBHGOHDWNDHLUGD-UHFFFAOYSA-O
XLogP4.38
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982927
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135766327
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136577303
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135785229
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
(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
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-methylaniline
CID 9014748
(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
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
CID 5169970
(Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135863268

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (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) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccccc1NC(=S)/C(=C(/O)c1ccc2c(c1)OCCO2)[n+]1ccccc1.
What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is BHGOHDWNDHLUGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O3S/c1-16-7-3-4-8-18(16)24-23(29)21(25-11-5-2-6-12-25)22(26)17-9-10-19-20(15-17)28-14-13-27-19/h2-12,15H,13-14H2,1H3,(H-,24,26,29)/p+1.
What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 405.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135876335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).