5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H19FN2O8S — CID 156506565

IUPAC5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@](O)(CO)CCOc1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2cc1O
InChIInChI=1S/C17H19FN2O8S/c1-17(25,8-21)2-3-28-13-6-10-9(4-11(13)22)5-12(23)16(15(10)18)20-7-14(24)19-29(20,26)27/h4-6,21-23,25H,2-3,7-8H2,1H3,(H,19,24)/t17-/m1/s1
InChIKeyUZSWKAQEMXGLMQ-QGZVFWFLSA-N
MW430.41 g/mol
LogP0.08
Rot. Bonds6

About 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 156506565) has the molecular formula C17H19FN2O8S and a molecular weight of 430.41 g/mol. Its IUPAC name is 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID156506565
Molecular FormulaC17H19FN2O8S
Molecular Weight430.41 g/mol
Exact Mass430.08
IUPAC Name5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@](O)(CO)CCOc1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2cc1O
InChIInChI=1S/C17H19FN2O8S/c1-17(25,8-21)2-3-28-13-6-10-9(4-11(13)22)5-12(23)16(15(10)18)20-7-14(24)19-29(20,26)27/h4-6,21-23,25H,2-3,7-8H2,1H3,(H,19,24)/t17-/m1/s1
InChIKeyUZSWKAQEMXGLMQ-QGZVFWFLSA-N
XLogP0.08
TPSA156.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 156506565) is 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is C[C@](O)(CO)CCOc1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2cc1O.
What is the InChIKey of 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UZSWKAQEMXGLMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19FN2O8S/c1-17(25,8-21)2-3-28-13-6-10-9(4-11(13)22)5-12(23)16(15(10)18)20-7-14(24)19-29(20,26)27/h4-6,21-23,25H,2-3,7-8H2,1H3,(H,19,24)/t17-/m1/s1.
What are the key properties of 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 430.41 g/mol, XLogP of 0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3R)-3,4-dihydroxy-3-methylbutoxy]-1-fluoro-3,6-dihydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 156506565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).