4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole

C9H12BrNO2S — CID 18996256

IUPAC4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole
SMILESCOC1(c2nc(Br)cs2)CCOCC1
InChIInChI=1S/C9H12BrNO2S/c1-12-9(2-4-13-5-3-9)8-11-7(10)6-14-8/h6H,2-5H2,1H3
InChIKeyADARUPGFYJTCQJ-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.56
Rot. Bonds2

About 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole

4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole (PubChem CID 18996256) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole
PubChem CID18996256
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole
SMILESCOC1(c2nc(Br)cs2)CCOCC1
InChIInChI=1S/C9H12BrNO2S/c1-12-9(2-4-13-5-3-9)8-11-7(10)6-14-8/h6H,2-5H2,1H3
InChIKeyADARUPGFYJTCQJ-UHFFFAOYSA-N
XLogP2.56
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole (CID 18996256) is 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole is COC1(c2nc(Br)cs2)CCOCC1.
What is the InChIKey of 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
The InChIKey is ADARUPGFYJTCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-12-9(2-4-13-5-3-9)8-11-7(10)6-14-8/h6H,2-5H2,1H3.
What are the key properties of 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole has a molecular weight of 278.17 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methoxyoxan-4-yl)-1,3-thiazole is sourced from PubChem (CID 18996256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).