1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

C14H12N2O3S — CID 2681383

IUPAC1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C14H12N2O3S/c1-8-13(9(2)19-16-8)14(17)18-7-12-15-10-5-3-4-6-11(10)20-12/h3-6H,7H2,1-2H3
InChIKeyVYKOPWABUURBSM-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.26
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2681383) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2681383
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C14H12N2O3S/c1-8-13(9(2)19-16-8)14(17)18-7-12-15-10-5-3-4-6-11(10)20-12/h3-6H,7H2,1-2H3
InChIKeyVYKOPWABUURBSM-UHFFFAOYSA-N
XLogP3.26
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2681383) is 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is VYKOPWABUURBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-8-13(9(2)19-16-8)14(17)18-7-12-15-10-5-3-4-6-11(10)20-12/h3-6H,7H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2681383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).