5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C19H23FN2O4S — CID 91153192

IUPAC5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)(C)CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)8-4-5-12-6-7-13-10-15(23)18(17(20)14(13)9-12)22-11-16(24)21-27(22,25)26/h6-7,9-11,21,23-24H,4-5,8H2,1-3H3
InChIKeyFEZUJYXTTZDFSG-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.06
Rot. Bonds4

About 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91153192) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91153192
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)(C)CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)8-4-5-12-6-7-13-10-15(23)18(17(20)14(13)9-12)22-11-16(24)21-27(22,25)26/h6-7,9-11,21,23-24H,4-5,8H2,1-3H3
InChIKeyFEZUJYXTTZDFSG-UHFFFAOYSA-N
XLogP4.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91153192) is 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(C)(C)CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is FEZUJYXTTZDFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-19(2,3)8-4-5-12-6-7-13-10-15(23)18(17(20)14(13)9-12)22-11-16(24)21-27(22,25)26/h6-7,9-11,21,23-24H,4-5,8H2,1-3H3.
What are the key properties of 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 394.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4,4-dimethylpentyl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91153192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).