3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid

C20H27N3O9S2 — CID 177044418

IUPAC3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCCOCCOCCNC(=S)Nc2ccc(N=C=S)cc2)C(O)C(O)C1O
InChIInChI=1S/C20H27N3O9S2/c24-14-15(25)17(18(27)28)32-19(16(14)26)31-10-9-30-8-7-29-6-5-21-20(34)23-13-3-1-12(2-4-13)22-11-33/h1-4,14-17,19,24-26H,5-10H2,(H,27,28)(H2,21,23,34)
InChIKeyHGCMBGCENUYGIC-UHFFFAOYSA-N
MW517.58 g/mol
LogP-0.35
Rot. Bonds13

About 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid (PubChem CID 177044418) has the molecular formula C20H27N3O9S2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid
PubChem CID177044418
Molecular FormulaC20H27N3O9S2
Molecular Weight517.58 g/mol
Exact Mass517.12
IUPAC Name3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCCOCCOCCNC(=S)Nc2ccc(N=C=S)cc2)C(O)C(O)C1O
InChIInChI=1S/C20H27N3O9S2/c24-14-15(25)17(18(27)28)32-19(16(14)26)31-10-9-30-8-7-29-6-5-21-20(34)23-13-3-1-12(2-4-13)22-11-33/h1-4,14-17,19,24-26H,5-10H2,(H,27,28)(H2,21,23,34)
InChIKeyHGCMBGCENUYGIC-UHFFFAOYSA-N
XLogP-0.35
TPSA171.33 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid (CID 177044418) is 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid is O=C(O)C1OC(OCCOCCOCCNC(=S)Nc2ccc(N=C=S)cc2)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid?
The InChIKey is HGCMBGCENUYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O9S2/c24-14-15(25)17(18(27)28)32-19(16(14)26)31-10-9-30-8-7-29-6-5-21-20(34)23-13-3-1-12(2-4-13)22-11-33/h1-4,14-17,19,24-26H,5-10H2,(H,27,28)(H2,21,23,34).
What are the key properties of 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of -0.35, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-[2-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethoxy]ethoxy]ethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 177044418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).