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

C12H8ClNOS — CID 116867872

IUPAC4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole
SMILESClCc1nc(-c2coc3ccccc23)cs1
InChIInChI=1S/C12H8ClNOS/c13-5-12-14-10(7-16-12)9-6-15-11-4-2-1-3-8(9)11/h1-4,6-7H,5H2
InChIKeyNWXBLYGHPFUCQK-UHFFFAOYSA-N
MW249.72 g/mol
LogP4.30
Rot. Bonds2

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

4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole (PubChem CID 116867872) has the molecular formula C12H8ClNOS and a molecular weight of 249.72 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole
PubChem CID116867872
Molecular FormulaC12H8ClNOS
Molecular Weight249.72 g/mol
Exact Mass249.00
IUPAC Name4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole
SMILESClCc1nc(-c2coc3ccccc23)cs1
InChIInChI=1S/C12H8ClNOS/c13-5-12-14-10(7-16-12)9-6-15-11-4-2-1-3-8(9)11/h1-4,6-7H,5H2
InChIKeyNWXBLYGHPFUCQK-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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Related Compounds

1-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]cyclopropan-1-amine
CID 116967651
2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 116865218
2-(chloromethyl)-4-pyridin-4-yl-1,3-thiazole
CID 14152289
2-amino-2-[2-(1-benzofuran-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527113
2-[2-(1-benzofuran-3-yl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888140
2-[4-(1-benzofuran-3-yl)pyrimidin-2-yl]ethanamine
CID 116897728
4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
CID 116900914
[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970243
2-(chloromethyl)-4-(2-methyl-5-propan-2-ylphenyl)-1,3-thiazole
CID 116867853
5-(1-benzofuran-3-yl)-3-bromo-1,2,4-thiadiazole
CID 102943393
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetonitrile
CID 24708724
[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methanol
CID 46785514

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole?
The IUPAC name of 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole (CID 116867872) is 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole is ClCc1nc(-c2coc3ccccc23)cs1.
What is the InChIKey of 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole?
The InChIKey is NWXBLYGHPFUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS/c13-5-12-14-10(7-16-12)9-6-15-11-4-2-1-3-8(9)11/h1-4,6-7H,5H2.
What are the key properties of 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole?
4-(1-benzofuran-3-yl)-2-(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 4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 116867872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).