[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate

C18H12FN3O3S — CID 17468782

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4ncsc4c3)n2)cc1F
InChIInChI=1S/C18H12FN3O3S/c1-10-2-3-11(6-13(10)19)17-21-16(25-22-17)8-24-18(23)12-4-5-14-15(7-12)26-9-20-14/h2-7,9H,8H2,1H3
InChIKeyUDUUPJTVEVGXKM-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.15
Rot. Bonds4

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate (PubChem CID 17468782) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate
PubChem CID17468782
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4ncsc4c3)n2)cc1F
InChIInChI=1S/C18H12FN3O3S/c1-10-2-3-11(6-13(10)19)17-21-16(25-22-17)8-24-18(23)12-4-5-14-15(7-12)26-9-20-14/h2-7,9H,8H2,1H3
InChIKeyUDUUPJTVEVGXKM-UHFFFAOYSA-N
XLogP4.15
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate 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 [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate (CID 17468782) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate is Cc1ccc(-c2noc(COC(=O)c3ccc4ncsc4c3)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
The InChIKey is UDUUPJTVEVGXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c1-10-2-3-11(6-13(10)19)17-21-16(25-22-17)8-24-18(23)12-4-5-14-15(7-12)26-9-20-14/h2-7,9H,8H2,1H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17468782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).