2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole

C22H18ClNO2S — CID 19092788

IUPAC2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole
SMILESClCc1ccccc1COc1ccc2oc(-c3nc(C4CC4)cs3)cc2c1
InChIInChI=1S/C22H18ClNO2S/c23-11-15-3-1-2-4-16(15)12-25-18-7-8-20-17(9-18)10-21(26-20)22-24-19(13-27-22)14-5-6-14/h1-4,7-10,13-14H,5-6,11-12H2
InChIKeyALRKMCTWXSDYFA-UHFFFAOYSA-N
MW395.91 g/mol
LogP6.75
Rot. Bonds6

About 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole

2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole (PubChem CID 19092788) has the molecular formula C22H18ClNO2S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole
PubChem CID19092788
Molecular FormulaC22H18ClNO2S
Molecular Weight395.91 g/mol
Exact Mass395.07
IUPAC Name2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole
SMILESClCc1ccccc1COc1ccc2oc(-c3nc(C4CC4)cs3)cc2c1
InChIInChI=1S/C22H18ClNO2S/c23-11-15-3-1-2-4-16(15)12-25-18-7-8-20-17(9-18)10-21(26-20)22-24-19(13-27-22)14-5-6-14/h1-4,7-10,13-14H,5-6,11-12H2
InChIKeyALRKMCTWXSDYFA-UHFFFAOYSA-N
XLogP6.75
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole?
The IUPAC name of 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole (CID 19092788) is 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole.
What is the SMILES notation for 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole?
The canonical SMILES for 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole is ClCc1ccccc1COc1ccc2oc(-c3nc(C4CC4)cs3)cc2c1.
What is the InChIKey of 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole?
The InChIKey is ALRKMCTWXSDYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2S/c23-11-15-3-1-2-4-16(15)12-25-18-7-8-20-17(9-18)10-21(26-20)22-24-19(13-27-22)14-5-6-14/h1-4,7-10,13-14H,5-6,11-12H2.
What are the key properties of 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole?
2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole has a molecular weight of 395.91 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-cyclopropyl-1,3-thiazole is sourced from PubChem (CID 19092788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).