5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C18H19F3N2O5S — CID 91179172

IUPAC5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(O)(CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)cc2c1)C(F)(F)F
InChIInChI=1S/C18H19F3N2O5S/c1-17(26,18(19,20)21)6-2-3-11-4-5-12-9-15(24)14(8-13(12)7-11)23-10-16(25)22-29(23,27)28/h4-5,7-10,22,24-26H,2-3,6H2,1H3
InChIKeyQHCBLKQDMRYNDC-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.19
Rot. Bonds5

About 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91179172) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91179172
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC Name5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(O)(CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)cc2c1)C(F)(F)F
InChIInChI=1S/C18H19F3N2O5S/c1-17(26,18(19,20)21)6-2-3-11-4-5-12-9-15(24)14(8-13(12)7-11)23-10-16(25)22-29(23,27)28/h4-5,7-10,22,24-26H,2-3,6H2,1H3
InChIKeyQHCBLKQDMRYNDC-UHFFFAOYSA-N
XLogP3.19
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91179172) is 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(O)(CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)cc2c1)C(F)(F)F.
What is the InChIKey of 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is QHCBLKQDMRYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-17(26,18(19,20)21)6-2-3-11-4-5-12-9-15(24)14(8-13(12)7-11)23-10-16(25)22-29(23,27)28/h4-5,7-10,22,24-26H,2-3,6H2,1H3.
What are the key properties of 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 432.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxy-4-methylpentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91179172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).