1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone

C21H14ClNO3S — CID 68758808

IUPAC1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1
InChIInChI=1S/C21H14ClNO3S/c1-13(24)14-2-3-16-9-17(5-4-15(16)8-14)25-20-7-6-18(10-19(20)22)26-21-11-23-12-27-21/h2-12H,1H3
InChIKeyHLDXUZUJKJIGFL-UHFFFAOYSA-N
MW395.87 g/mol
LogP6.74
Rot. Bonds5

About 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone

1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone (PubChem CID 68758808) has the molecular formula C21H14ClNO3S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone
PubChem CID68758808
Molecular FormulaC21H14ClNO3S
Molecular Weight395.87 g/mol
Exact Mass395.04
IUPAC Name1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1
InChIInChI=1S/C21H14ClNO3S/c1-13(24)14-2-3-16-9-17(5-4-15(16)8-14)25-20-7-6-18(10-19(20)22)26-21-11-23-12-27-21/h2-12H,1H3
InChIKeyHLDXUZUJKJIGFL-UHFFFAOYSA-N
XLogP6.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone?
The IUPAC name of 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone (CID 68758808) is 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone is CC(=O)c1ccc2cc(Oc3ccc(Oc4cncs4)cc3Cl)ccc2c1.
What is the InChIKey of 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone?
The InChIKey is HLDXUZUJKJIGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3S/c1-13(24)14-2-3-16-9-17(5-4-15(16)8-14)25-20-7-6-18(10-19(20)22)26-21-11-23-12-27-21/h2-12H,1H3.
What are the key properties of 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone?
1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone has a molecular weight of 395.87 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-chloro-4-(1,3-thiazol-5-yloxy)phenoxy]naphthalen-2-yl]ethanone is sourced from PubChem (CID 68758808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).