4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole

C14H14ClNOS — CID 64506573

IUPAC4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole
SMILESCC1(C)Cc2cccc(-c3nc(CCl)cs3)c2O1
InChIInChI=1S/C14H14ClNOS/c1-14(2)6-9-4-3-5-11(12(9)17-14)13-16-10(7-15)8-18-13/h3-5,8H,6-7H2,1-2H3
InChIKeyZFYMFVLPGHFXQH-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.26
Rot. Bonds2

About 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole

4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole (PubChem CID 64506573) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole
PubChem CID64506573
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole
SMILESCC1(C)Cc2cccc(-c3nc(CCl)cs3)c2O1
InChIInChI=1S/C14H14ClNOS/c1-14(2)6-9-4-3-5-11(12(9)17-14)13-16-10(7-15)8-18-13/h3-5,8H,6-7H2,1-2H3
InChIKeyZFYMFVLPGHFXQH-UHFFFAOYSA-N
XLogP4.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.26
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 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole (CID 64506573) is 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole is CC1(C)Cc2cccc(-c3nc(CCl)cs3)c2O1.
What is the InChIKey of 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole?
The InChIKey is ZFYMFVLPGHFXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-14(2)6-9-4-3-5-11(12(9)17-14)13-16-10(7-15)8-18-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole?
4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole has a molecular weight of 279.79 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole is sourced from PubChem (CID 64506573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).