3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol

C17H22N2O4S — CID 69091366

IUPAC3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol
SMILESCC(CO)CCc1ccc2cc(O)c(N3CCNS3(=O)=O)cc2c1
InChIInChI=1S/C17H22N2O4S/c1-12(11-20)2-3-13-4-5-14-10-17(21)16(9-15(14)8-13)19-7-6-18-24(19,22)23/h4-5,8-10,12,18,20-21H,2-3,6-7,11H2,1H3
InChIKeyFCZYVUULGZFCCC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.76
Rot. Bonds5

About 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol

3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol (PubChem CID 69091366) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol
PubChem CID69091366
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol
SMILESCC(CO)CCc1ccc2cc(O)c(N3CCNS3(=O)=O)cc2c1
InChIInChI=1S/C17H22N2O4S/c1-12(11-20)2-3-13-4-5-14-10-17(21)16(9-15(14)8-13)19-7-6-18-24(19,22)23/h4-5,8-10,12,18,20-21H,2-3,6-7,11H2,1H3
InChIKeyFCZYVUULGZFCCC-UHFFFAOYSA-N
XLogP1.76
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol?
The IUPAC name of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol (CID 69091366) is 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol.
What is the SMILES notation for 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol?
The canonical SMILES for 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol is CC(CO)CCc1ccc2cc(O)c(N3CCNS3(=O)=O)cc2c1.
What is the InChIKey of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol?
The InChIKey is FCZYVUULGZFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12(11-20)2-3-13-4-5-14-10-17(21)16(9-15(14)8-13)19-7-6-18-24(19,22)23/h4-5,8-10,12,18,20-21H,2-3,6-7,11H2,1H3.
What are the key properties of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol?
3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol has a molecular weight of 350.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-(4-hydroxy-3-methylbutyl)naphthalen-2-ol is sourced from PubChem (CID 69091366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).