2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole

C9H12BrNOS — CID 115048963

IUPAC2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole
SMILESCC1(c2cnc(Br)s2)CCCCO1
InChIInChI=1S/C9H12BrNOS/c1-9(4-2-3-5-12-9)7-6-11-8(10)13-7/h6H,2-5H2,1H3
InChIKeyBIKLPTRYQRURRT-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.32
Rot. Bonds1

About 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole

2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole (PubChem CID 115048963) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole
PubChem CID115048963
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole
SMILESCC1(c2cnc(Br)s2)CCCCO1
InChIInChI=1S/C9H12BrNOS/c1-9(4-2-3-5-12-9)7-6-11-8(10)13-7/h6H,2-5H2,1H3
InChIKeyBIKLPTRYQRURRT-UHFFFAOYSA-N
XLogP3.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole?
The IUPAC name of 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole (CID 115048963) is 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole?
The canonical SMILES for 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole is CC1(c2cnc(Br)s2)CCCCO1.
What is the InChIKey of 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole?
The InChIKey is BIKLPTRYQRURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-9(4-2-3-5-12-9)7-6-11-8(10)13-7/h6H,2-5H2,1H3.
What are the key properties of 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole?
2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole has a molecular weight of 262.17 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-methyloxan-2-yl)-1,3-thiazole is sourced from PubChem (CID 115048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).