2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole

C9H12BrNOS — CID 175503133

IUPAC2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole
SMILESCc1nc(Br)sc1C1CCOCC1
InChIInChI=1S/C9H12BrNOS/c1-6-8(13-9(10)11-6)7-2-4-12-5-3-7/h7H,2-5H2,1H3
InChIKeyPIJHXLRVRWVCOP-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.11
Rot. Bonds1

About 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole

2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole (PubChem CID 175503133) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole
PubChem CID175503133
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole
SMILESCc1nc(Br)sc1C1CCOCC1
InChIInChI=1S/C9H12BrNOS/c1-6-8(13-9(10)11-6)7-2-4-12-5-3-7/h7H,2-5H2,1H3
InChIKeyPIJHXLRVRWVCOP-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole?
The IUPAC name of 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole (CID 175503133) is 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole?
The canonical SMILES for 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole is Cc1nc(Br)sc1C1CCOCC1.
What is the InChIKey of 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole?
The InChIKey is PIJHXLRVRWVCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-6-8(13-9(10)11-6)7-2-4-12-5-3-7/h7H,2-5H2,1H3.
What are the key properties of 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole?
2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole has a molecular weight of 262.17 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-(oxan-4-yl)-1,3-thiazole is sourced from PubChem (CID 175503133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).