methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate

C18H18N2O6S — CID 91054010

IUPACmethyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C18H18N2O6S/c1-26-18(23)10-14-5-3-2-4-13(14)8-12-6-7-15(16(21)9-12)20-11-17(22)19-27(20,24)25/h2-7,9,11,19,21-22H,8,10H2,1H3
InChIKeyNLVLNQZQEBGTER-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate

methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate (PubChem CID 91054010) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
PubChem CID91054010
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Namemethyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C18H18N2O6S/c1-26-18(23)10-14-5-3-2-4-13(14)8-12-6-7-15(16(21)9-12)20-11-17(22)19-27(20,24)25/h2-7,9,11,19,21-22H,8,10H2,1H3
InChIKeyNLVLNQZQEBGTER-UHFFFAOYSA-N
XLogP1.71
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylbenzonitrile
CID 91240558
[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
CID 90937223
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate
CID 91019997
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
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
5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90895549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate (CID 91054010) is methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate is COC(=O)Cc1ccccc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate?
The InChIKey is NLVLNQZQEBGTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-26-18(23)10-14-5-3-2-4-13(14)8-12-6-7-15(16(21)9-12)20-11-17(22)19-27(20,24)25/h2-7,9,11,19,21-22H,8,10H2,1H3.
What are the key properties of methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate?
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate has a molecular weight of 390.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 91054010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).