(3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol

C14H14N2O3S — CID 129283059

IUPAC(3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H]([C@@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C14H14N2O3S/c17-13-7-20(18,19)6-11(13)14-10-4-2-1-3-9(10)12-5-15-8-16(12)14/h1-5,8,11,13-14,17H,6-7H2/t11-,13-,14+/m1/s1
InChIKeyZTPVMOYZVGBXDP-BNOWGMLFSA-N
MW290.34 g/mol
LogP0.86
Rot. Bonds1

About (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol (PubChem CID 129283059) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol
PubChem CID129283059
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H]([C@@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C14H14N2O3S/c17-13-7-20(18,19)6-11(13)14-10-4-2-1-3-9(10)12-5-15-8-16(12)14/h1-5,8,11,13-14,17H,6-7H2/t11-,13-,14+/m1/s1
InChIKeyZTPVMOYZVGBXDP-BNOWGMLFSA-N
XLogP0.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol (CID 129283059) is (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H]([C@@H]2c3ccccc3-c3cncn32)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is ZTPVMOYZVGBXDP-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-13-7-20(18,19)6-11(13)14-10-4-2-1-3-9(10)12-5-15-8-16(12)14/h1-5,8,11,13-14,17H,6-7H2/t11-,13-,14+/m1/s1.
What are the key properties of (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 290.34 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 129283059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).