dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium

C21H22N3O5S+ — CID 143708692

IUPACdihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium
SMILES[H]/N=C(/CC(NC(=O)c1c(C)oc(C)c1[S+](O)O)c1cccc(O)c1)c1cccnc1
InChIInChI=1S/C21H21N3O5S/c1-12-19(20(30(27)28)13(2)29-12)21(26)24-18(14-5-3-7-16(25)9-14)10-17(22)15-6-4-8-23-11-15/h3-9,11,18,22,27-28H,10H2,1-2H3,(H-,24,25,26)/p+1/b22-17-
InChIKeyPLXWQTMJSSGTFD-XLNRJJMWSA-O
MW428.49 g/mol
LogP3.85
Rot. Bonds7

About dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium

dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium (PubChem CID 143708692) has the molecular formula C21H22N3O5S+ and a molecular weight of 428.49 g/mol. Its IUPAC name is dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium.

Molecular Properties

Compound Namedihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium
PubChem CID143708692
Molecular FormulaC21H22N3O5S+
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Namedihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium
SMILES[H]/N=C(/CC(NC(=O)c1c(C)oc(C)c1[S+](O)O)c1cccc(O)c1)c1cccnc1
InChIInChI=1S/C21H21N3O5S/c1-12-19(20(30(27)28)13(2)29-12)21(26)24-18(14-5-3-7-16(25)9-14)10-17(22)15-6-4-8-23-11-15/h3-9,11,18,22,27-28H,10H2,1-2H3,(H-,24,25,26)/p+1/b22-17-
InChIKeyPLXWQTMJSSGTFD-XLNRJJMWSA-O
XLogP3.85
TPSA139.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 143708761
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 143708615
2-(3-chlorophenyl)-N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-1,3-thiazole-4-carboxamide
CID 143708772
4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid
CID 143708818
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 89256906
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 143708881
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea
CID 143708884
propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 46411380
3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 18322778
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide
CID 143708749
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
CID 54245097
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943

Frequently Asked Questions

What is the IUPAC name of dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium?
The IUPAC name of dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium (CID 143708692) is dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium.
What is the SMILES notation for dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium?
The canonical SMILES for dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium is [H]/N=C(/CC(NC(=O)c1c(C)oc(C)c1[S+](O)O)c1cccc(O)c1)c1cccnc1.
What is the InChIKey of dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium?
The InChIKey is PLXWQTMJSSGTFD-XLNRJJMWSA-O. The full InChI is InChI=1S/C21H21N3O5S/c1-12-19(20(30(27)28)13(2)29-12)21(26)24-18(14-5-3-7-16(25)9-14)10-17(22)15-6-4-8-23-11-15/h3-9,11,18,22,27-28H,10H2,1-2H3,(H-,24,25,26)/p+1/b22-17-.
What are the key properties of dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium?
dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium has a molecular weight of 428.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium is sourced from PubChem (CID 143708692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).