5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole

C9H8BrNOS — CID 82427297

IUPAC5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccco2)sc1CBr
InChIInChI=1S/C9H8BrNOS/c1-6-8(5-10)13-9(11-6)7-3-2-4-12-7/h2-4H,5H2,1H3
InChIKeyQTYUOHDDFXNHFO-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.61
Rot. Bonds2

About 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole

5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole (PubChem CID 82427297) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole
PubChem CID82427297
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccco2)sc1CBr
InChIInChI=1S/C9H8BrNOS/c1-6-8(5-10)13-9(11-6)7-3-2-4-12-7/h2-4H,5H2,1H3
InChIKeyQTYUOHDDFXNHFO-UHFFFAOYSA-N
XLogP3.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole?
The IUPAC name of 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole (CID 82427297) is 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole?
The canonical SMILES for 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole is Cc1nc(-c2ccco2)sc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole?
The InChIKey is QTYUOHDDFXNHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-6-8(5-10)13-9(11-6)7-3-2-4-12-7/h2-4H,5H2,1H3.
What are the key properties of 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole?
5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole has a molecular weight of 258.14 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(furan-2-yl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 82427297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).