4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole

C13H12N2OS2 — CID 2392415

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2ccccc2s1
InChIInChI=1S/C13H12N2OS2/c1-8-10(9(2)16-15-8)7-17-13-14-11-5-3-4-6-12(11)18-13/h3-6H,7H2,1-2H3
InChIKeyJBQRDRSBRIEKKL-UHFFFAOYSA-N
MW276.39 g/mol
LogP4.19
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole (PubChem CID 2392415) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
PubChem CID2392415
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2ccccc2s1
InChIInChI=1S/C13H12N2OS2/c1-8-10(9(2)16-15-8)7-17-13-14-11-5-3-4-6-12(11)18-13/h3-6H,7H2,1-2H3
InChIKeyJBQRDRSBRIEKKL-UHFFFAOYSA-N
XLogP4.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole (CID 2392415) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is JBQRDRSBRIEKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-8-10(9(2)16-15-8)7-17-13-14-11-5-3-4-6-12(11)18-13/h3-6H,7H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 276.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 2392415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).