5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C13H11FN2O4S — CID 90959875

IUPAC5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C13H11FN2O4S/c1-7-2-3-8-5-10(17)13(12(14)9(8)4-7)16-6-11(18)15-21(16,19)20/h2-6,15,17-18H,1H3
InChIKeyKGPLLOMSIRHLAQ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.00
Rot. Bonds1

About 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90959875) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90959875
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C13H11FN2O4S/c1-7-2-3-8-5-10(17)13(12(14)9(8)4-7)16-6-11(18)15-21(16,19)20/h2-6,15,17-18H,1H3
InChIKeyKGPLLOMSIRHLAQ-UHFFFAOYSA-N
XLogP2.00
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90959875) is 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is Cc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is KGPLLOMSIRHLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-7-2-3-8-5-10(17)13(12(14)9(8)4-7)16-6-11(18)15-21(16,19)20/h2-6,15,17-18H,1H3.
What are the key properties of 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 310.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoro-3-hydroxy-7-methylnaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90959875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).