[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate

C18H24N2O11S2 — CID 131752125

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOc1cccc2c1c(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)cn2OC
InChIInChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+
InChIKeyOTCXWQPXFQXGTP-CPNJWEJPSA-N
MW508.53 g/mol
LogP-1.08
Rot. Bonds8

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate (PubChem CID 131752125) has the molecular formula C18H24N2O11S2 and a molecular weight of 508.53 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID131752125
Molecular FormulaC18H24N2O11S2
Molecular Weight508.53 g/mol
Exact Mass508.08
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOc1cccc2c1c(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)cn2OC
InChIInChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+
InChIKeyOTCXWQPXFQXGTP-CPNJWEJPSA-N
XLogP-1.08
TPSA189.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate (CID 131752125) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate is COc1cccc2c1c(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)cn2OC.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate?
The InChIKey is OTCXWQPXFQXGTP-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate has a molecular weight of 508.53 g/mol, XLogP of -1.08, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 131752125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).