potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate

C13H18KN3O6S — CID 174579756

IUPACpotassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate
SMILESCC(OC=O)c1c[nH]c2cc(N3CC(O)NS3(O)O)c(O)cc12.[H-].[K+]
InChIInChI=1S/C13H17N3O6S.K.H/c1-7(22-6-17)9-4-14-10-3-11(12(18)2-8(9)10)16-5-13(19)15-23(16,20)21;;/h2-4,6-7,13-15,18-21H,5H2,1H3;;/q;+1;-1
InChIKeyNJVLPJGNPPAFKI-UHFFFAOYSA-N
MW383.47 g/mol
LogP-1.47
Rot. Bonds4

About potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate

potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate (PubChem CID 174579756) has the molecular formula C13H18KN3O6S and a molecular weight of 383.47 g/mol. Its IUPAC name is potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate.

Molecular Properties

Compound Namepotassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate
PubChem CID174579756
Molecular FormulaC13H18KN3O6S
Molecular Weight383.47 g/mol
Exact Mass383.06
IUPAC Namepotassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate
SMILESCC(OC=O)c1c[nH]c2cc(N3CC(O)NS3(O)O)c(O)cc12.[H-].[K+]
InChIInChI=1S/C13H17N3O6S.K.H/c1-7(22-6-17)9-4-14-10-3-11(12(18)2-8(9)10)16-5-13(19)15-23(16,20)21;;/h2-4,6-7,13-15,18-21H,5H2,1H3;;/q;+1;-1
InChIKeyNJVLPJGNPPAFKI-UHFFFAOYSA-N
XLogP-1.47
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate?
The IUPAC name of potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate (CID 174579756) is potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate.
What is the SMILES notation for potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate?
The canonical SMILES for potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate is CC(OC=O)c1c[nH]c2cc(N3CC(O)NS3(O)O)c(O)cc12.[H-].[K+].
What is the InChIKey of potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate?
The InChIKey is NJVLPJGNPPAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S.K.H/c1-7(22-6-17)9-4-14-10-3-11(12(18)2-8(9)10)16-5-13(19)15-23(16,20)21;;/h2-4,6-7,13-15,18-21H,5H2,1H3;;/q;+1;-1.
What are the key properties of potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate?
potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate has a molecular weight of 383.47 g/mol, XLogP of -1.47, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;1-[5-hydroxy-6-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]ethyl formate is sourced from PubChem (CID 174579756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).