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

C13H16N2O2S — CID 3403257

IUPACmethyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate
SMILESCOC(=O)CC1(C)NN=C(c2ccc(C)cc2)S1
InChIInChI=1S/C13H16N2O2S/c1-9-4-6-10(7-5-9)12-14-15-13(2,18-12)8-11(16)17-3/h4-7,15H,8H2,1-3H3
InChIKeyATWXFFFFHPIEKM-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.27
Rot. Bonds3

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

methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 3403257) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate
PubChem CID3403257
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namemethyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate
SMILESCOC(=O)CC1(C)NN=C(c2ccc(C)cc2)S1
InChIInChI=1S/C13H16N2O2S/c1-9-4-6-10(7-5-9)12-14-15-13(2,18-12)8-11(16)17-3/h4-7,15H,8H2,1-3H3
InChIKeyATWXFFFFHPIEKM-UHFFFAOYSA-N
XLogP2.27
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate 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 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate (CID 3403257) is methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate is COC(=O)CC1(C)NN=C(c2ccc(C)cc2)S1.
What is the InChIKey of methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is ATWXFFFFHPIEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-4-6-10(7-5-9)12-14-15-13(2,18-12)8-11(16)17-3/h4-7,15H,8H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate?
methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 264.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 3403257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).