(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate

C12H9N3O3S — CID 18147223

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
SMILESCc1noc(COC(=O)c2ccc3ncsc3c2)n1
InChIInChI=1S/C12H9N3O3S/c1-7-14-11(18-15-7)5-17-12(16)8-2-3-9-10(4-8)19-6-13-9/h2-4,6H,5H2,1H3
InChIKeyRZZALIXUMYFRMC-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.34
Rot. Bonds3

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

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate (PubChem CID 18147223) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
PubChem CID18147223
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
SMILESCc1noc(COC(=O)c2ccc3ncsc3c2)n1
InChIInChI=1S/C12H9N3O3S/c1-7-14-11(18-15-7)5-17-12(16)8-2-3-9-10(4-8)19-6-13-9/h2-4,6H,5H2,1H3
InChIKeyRZZALIXUMYFRMC-UHFFFAOYSA-N
XLogP2.34
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276513
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
CID 60518657
(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134699967
(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 18080757
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
CID 7631106
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
CID 31047836
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
CID 17478413
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate (CID 18147223) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate is Cc1noc(COC(=O)c2ccc3ncsc3c2)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate?
The InChIKey is RZZALIXUMYFRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c1-7-14-11(18-15-7)5-17-12(16)8-2-3-9-10(4-8)19-6-13-9/h2-4,6H,5H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate has a molecular weight of 275.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 18147223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).