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

C19H18N2O2S — CID 67057291

IUPACmethyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nsc(-c3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C19H18N2O2S/c1-12(2)13-7-9-14(10-8-13)18-20-17(21-24-18)15-5-4-6-16(11-15)19(22)23-3/h4-12H,1-3H3
InChIKeyAOGXZGIOTDLASM-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.78
Rot. Bonds4

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

methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate (PubChem CID 67057291) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate
PubChem CID67057291
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Namemethyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nsc(-c3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C19H18N2O2S/c1-12(2)13-7-9-14(10-8-13)18-20-17(21-24-18)15-5-4-6-16(11-15)19(22)23-3/h4-12H,1-3H3
InChIKeyAOGXZGIOTDLASM-UHFFFAOYSA-N
XLogP4.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]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 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate?
The IUPAC name of methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate (CID 67057291) is methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate is COC(=O)c1cccc(-c2nsc(-c3ccc(C(C)C)cc3)n2)c1.
What is the InChIKey of methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate?
The InChIKey is AOGXZGIOTDLASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12(2)13-7-9-14(10-8-13)18-20-17(21-24-18)15-5-4-6-16(11-15)19(22)23-3/h4-12H,1-3H3.
What are the key properties of methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate?
methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate has a molecular weight of 338.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-propan-2-ylphenyl)-1,2,4-thiadiazol-3-yl]benzoate is sourced from PubChem (CID 67057291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).