5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C16H16N2O5S — CID 91291422

IUPAC5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc2cc(C3CCOC3)ccc2cc1O
InChIInChI=1S/C16H16N2O5S/c19-15-7-11-2-1-10(12-3-4-23-9-12)5-13(11)6-14(15)18-8-16(20)17-24(18,21)22/h1-2,5-8,12,17,19-20H,3-4,9H2
InChIKeyQXFACLVUVMYDTB-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.06
Rot. Bonds2

About 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91291422) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91291422
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc2cc(C3CCOC3)ccc2cc1O
InChIInChI=1S/C16H16N2O5S/c19-15-7-11-2-1-10(12-3-4-23-9-12)5-13(11)6-14(15)18-8-16(20)17-24(18,21)22/h1-2,5-8,12,17,19-20H,3-4,9H2
InChIKeyQXFACLVUVMYDTB-UHFFFAOYSA-N
XLogP2.06
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91291422) is 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1cc2cc(C3CCOC3)ccc2cc1O.
What is the InChIKey of 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is QXFACLVUVMYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-15-7-11-2-1-10(12-3-4-23-9-12)5-13(11)6-14(15)18-8-16(20)17-24(18,21)22/h1-2,5-8,12,17,19-20H,3-4,9H2.
What are the key properties of 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 348.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91291422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).