2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole

C12H8ClNOS — CID 43140320

IUPAC2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cc3ccccc3o2)n1
InChIInChI=1S/C12H8ClNOS/c13-6-9-7-16-12(14-9)11-5-8-3-1-2-4-10(8)15-11/h1-5,7H,6H2
InChIKeyQQZMSKHWJNTGHQ-UHFFFAOYSA-N
MW249.72 g/mol
LogP4.30
Rot. Bonds2

About 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole

2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole (PubChem CID 43140320) has the molecular formula C12H8ClNOS and a molecular weight of 249.72 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole
PubChem CID43140320
Molecular FormulaC12H8ClNOS
Molecular Weight249.72 g/mol
Exact Mass249.00
IUPAC Name2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cc3ccccc3o2)n1
InChIInChI=1S/C12H8ClNOS/c13-6-9-7-16-12(14-9)11-5-8-3-1-2-4-10(8)15-11/h1-5,7H,6H2
InChIKeyQQZMSKHWJNTGHQ-UHFFFAOYSA-N
XLogP4.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 54.30
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 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole (CID 43140320) is 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole is ClCc1csc(-c2cc3ccccc3o2)n1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole?
The InChIKey is QQZMSKHWJNTGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS/c13-6-9-7-16-12(14-9)11-5-8-3-1-2-4-10(8)15-11/h1-5,7H,6H2.
What are the key properties of 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole?
2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole has a molecular weight of 249.72 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 43140320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).