4-bromo-2-(4-chlorobutyl)-1,3-thiazole

C7H9BrClNS — CID 11010539

IUPAC4-bromo-2-(4-chlorobutyl)-1,3-thiazole
SMILESClCCCCc1nc(Br)cs1
InChIInChI=1S/C7H9BrClNS/c8-6-5-11-7(10-6)3-1-2-4-9/h5H,1-4H2
InChIKeyQUILUDBLJGPNHB-UHFFFAOYSA-N
MW254.58 g/mol
LogP3.47
Rot. Bonds4

About 4-bromo-2-(4-chlorobutyl)-1,3-thiazole

4-bromo-2-(4-chlorobutyl)-1,3-thiazole (PubChem CID 11010539) has the molecular formula C7H9BrClNS and a molecular weight of 254.58 g/mol. Its IUPAC name is 4-bromo-2-(4-chlorobutyl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(4-chlorobutyl)-1,3-thiazole
PubChem CID11010539
Molecular FormulaC7H9BrClNS
Molecular Weight254.58 g/mol
Exact Mass252.93
IUPAC Name4-bromo-2-(4-chlorobutyl)-1,3-thiazole
SMILESClCCCCc1nc(Br)cs1
InChIInChI=1S/C7H9BrClNS/c8-6-5-11-7(10-6)3-1-2-4-9/h5H,1-4H2
InChIKeyQUILUDBLJGPNHB-UHFFFAOYSA-N
XLogP3.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chlorobutyl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(4-chlorobutyl)-1,3-thiazole (CID 11010539) is 4-bromo-2-(4-chlorobutyl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(4-chlorobutyl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(4-chlorobutyl)-1,3-thiazole is ClCCCCc1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(4-chlorobutyl)-1,3-thiazole?
The InChIKey is QUILUDBLJGPNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClNS/c8-6-5-11-7(10-6)3-1-2-4-9/h5H,1-4H2.
What are the key properties of 4-bromo-2-(4-chlorobutyl)-1,3-thiazole?
4-bromo-2-(4-chlorobutyl)-1,3-thiazole has a molecular weight of 254.58 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chlorobutyl)-1,3-thiazole is sourced from PubChem (CID 11010539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).