2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole

C11H8N2OS2 — CID 155083740

IUPAC2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole
SMILESCSc1nc2ccc(-c3cscn3)cc2o1
InChIInChI=1S/C11H8N2OS2/c1-15-11-13-8-3-2-7(4-10(8)14-11)9-5-16-6-12-9/h2-6H,1H3
InChIKeyUMLHCSGIWANURH-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.67
Rot. Bonds2

About 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole

2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole (PubChem CID 155083740) has the molecular formula C11H8N2OS2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole
PubChem CID155083740
Molecular FormulaC11H8N2OS2
Molecular Weight248.33 g/mol
Exact Mass248.01
IUPAC Name2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole
SMILESCSc1nc2ccc(-c3cscn3)cc2o1
InChIInChI=1S/C11H8N2OS2/c1-15-11-13-8-3-2-7(4-10(8)14-11)9-5-16-6-12-9/h2-6H,1H3
InChIKeyUMLHCSGIWANURH-UHFFFAOYSA-N
XLogP3.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole (CID 155083740) is 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole is CSc1nc2ccc(-c3cscn3)cc2o1.
What is the InChIKey of 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole?
The InChIKey is UMLHCSGIWANURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS2/c1-15-11-13-8-3-2-7(4-10(8)14-11)9-5-16-6-12-9/h2-6H,1H3.
What are the key properties of 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole?
2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole has a molecular weight of 248.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 155083740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).