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

C25H26ClNO2S — CID 19092711

IUPAC2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole
SMILESCCCCCCc1csc(-c2cc3cc(OCc4ccccc4CCl)ccc3o2)n1
InChIInChI=1S/C25H26ClNO2S/c1-2-3-4-5-10-21-17-30-25(27-21)24-14-20-13-22(11-12-23(20)29-24)28-16-19-9-7-6-8-18(19)15-26/h6-9,11-14,17H,2-5,10,15-16H2,1H3
InChIKeyFBFBAXVUXDBYAR-UHFFFAOYSA-N
MW440.01 g/mol
LogP8.00
Rot. Bonds10

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

2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole (PubChem CID 19092711) has the molecular formula C25H26ClNO2S and a molecular weight of 440.01 g/mol. Its IUPAC name is 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole
PubChem CID19092711
Molecular FormulaC25H26ClNO2S
Molecular Weight440.01 g/mol
Exact Mass439.14
IUPAC Name2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole
SMILESCCCCCCc1csc(-c2cc3cc(OCc4ccccc4CCl)ccc3o2)n1
InChIInChI=1S/C25H26ClNO2S/c1-2-3-4-5-10-21-17-30-25(27-21)24-14-20-13-22(11-12-23(20)29-24)28-16-19-9-7-6-8-18(19)15-26/h6-9,11-14,17H,2-5,10,15-16H2,1H3
InChIKeyFBFBAXVUXDBYAR-UHFFFAOYSA-N
XLogP8.00
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole?
The IUPAC name of 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole (CID 19092711) is 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole.
What is the SMILES notation for 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole?
The canonical SMILES for 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole is CCCCCCc1csc(-c2cc3cc(OCc4ccccc4CCl)ccc3o2)n1.
What is the InChIKey of 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole?
The InChIKey is FBFBAXVUXDBYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2S/c1-2-3-4-5-10-21-17-30-25(27-21)24-14-20-13-22(11-12-23(20)29-24)28-16-19-9-7-6-8-18(19)15-26/h6-9,11-14,17H,2-5,10,15-16H2,1H3.
What are the key properties of 2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole?
2-[5-[[2-(chloromethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4-hexyl-1,3-thiazole has a molecular weight of 440.01 g/mol, XLogP of 8.00, 10 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-hexyl-1,3-thiazole is sourced from PubChem (CID 19092711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).