methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate

C22H24N2O5S — CID 118454181

IUPACmethyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(C(OC)OC)c(Oc2ccc(-c3nnc(C(C)C)s3)cc2)c1
InChIInChI=1S/C22H24N2O5S/c1-13(2)19-23-24-20(30-19)14-6-9-16(10-7-14)29-18-12-15(21(25)26-3)8-11-17(18)22(27-4)28-5/h6-13,22H,1-5H3
InChIKeyIENPLDPGFMKWCE-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.20
Rot. Bonds8

About methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate

methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate (PubChem CID 118454181) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate
PubChem CID118454181
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(C(OC)OC)c(Oc2ccc(-c3nnc(C(C)C)s3)cc2)c1
InChIInChI=1S/C22H24N2O5S/c1-13(2)19-23-24-20(30-19)14-6-9-16(10-7-14)29-18-12-15(21(25)26-3)8-11-17(18)22(27-4)28-5/h6-13,22H,1-5H3
InChIKeyIENPLDPGFMKWCE-UHFFFAOYSA-N
XLogP5.20
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate?
The IUPAC name of methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate (CID 118454181) is methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate?
The canonical SMILES for methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate is COC(=O)c1ccc(C(OC)OC)c(Oc2ccc(-c3nnc(C(C)C)s3)cc2)c1.
What is the InChIKey of methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate?
The InChIKey is IENPLDPGFMKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-13(2)19-23-24-20(30-19)14-6-9-16(10-7-14)29-18-12-15(21(25)26-3)8-11-17(18)22(27-4)28-5/h6-13,22H,1-5H3.
What are the key properties of methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate?
methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate has a molecular weight of 428.51 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethoxymethyl)-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzoate is sourced from PubChem (CID 118454181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).