[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate

C21H22N2O5S — CID 91487907

IUPAC[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate
SMILESCC1(C)CCc2cc(OC(=O)c3ccccc3)c(N3C=C(O)NS3(=O)=O)cc2C1
InChIInChI=1S/C21H22N2O5S/c1-21(2)9-8-15-11-18(28-20(25)14-6-4-3-5-7-14)17(10-16(15)12-21)23-13-19(24)22-29(23,26)27/h3-7,10-11,13,22,24H,8-9,12H2,1-2H3
InChIKeyXEUJHNAVYRVKOX-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.43
Rot. Bonds3

About [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate

[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate (PubChem CID 91487907) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate
PubChem CID91487907
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate
SMILESCC1(C)CCc2cc(OC(=O)c3ccccc3)c(N3C=C(O)NS3(=O)=O)cc2C1
InChIInChI=1S/C21H22N2O5S/c1-21(2)9-8-15-11-18(28-20(25)14-6-4-3-5-7-14)17(10-16(15)12-21)23-13-19(24)22-29(23,26)27/h3-7,10-11,13,22,24H,8-9,12H2,1-2H3
InChIKeyXEUJHNAVYRVKOX-UHFFFAOYSA-N
XLogP3.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
CID 91079553
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate
CID 44559400
5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645
(1-methylcyclopropyl) benzoate
CID 14416714
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
spiro[3.5]non-7-en-7-yl benzoate
CID 175990478
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777
[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
CID 23991142
methyl 6-benzoyloxy-2,5,8-trimethyl-3,4-dihydrochromene-2-carboxylate
CID 23624577
5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91197488

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate?
The IUPAC name of [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate (CID 91487907) is [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate.
What is the SMILES notation for [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate?
The canonical SMILES for [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate is CC1(C)CCc2cc(OC(=O)c3ccccc3)c(N3C=C(O)NS3(=O)=O)cc2C1.
What is the InChIKey of [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate?
The InChIKey is XEUJHNAVYRVKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-21(2)9-8-15-11-18(28-20(25)14-6-4-3-5-7-14)17(10-16(15)12-21)23-13-19(24)22-29(23,26)27/h3-7,10-11,13,22,24H,8-9,12H2,1-2H3.
What are the key properties of [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate?
[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate is sourced from PubChem (CID 91487907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).