1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone

C18H21NO4S — CID 18996152

IUPAC1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone
SMILESCOC1(c2cnc(OCc3ccc(C(C)=O)cc3)s2)CCOCC1
InChIInChI=1S/C18H21NO4S/c1-13(20)15-5-3-14(4-6-15)12-23-17-19-11-16(24-17)18(21-2)7-9-22-10-8-18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyUVCJGKHYQDUAHO-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.58
Rot. Bonds6

About 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone

1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone (PubChem CID 18996152) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone
PubChem CID18996152
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone
SMILESCOC1(c2cnc(OCc3ccc(C(C)=O)cc3)s2)CCOCC1
InChIInChI=1S/C18H21NO4S/c1-13(20)15-5-3-14(4-6-15)12-23-17-19-11-16(24-17)18(21-2)7-9-22-10-8-18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyUVCJGKHYQDUAHO-UHFFFAOYSA-N
XLogP3.58
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone (CID 18996152) is 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone is COC1(c2cnc(OCc3ccc(C(C)=O)cc3)s2)CCOCC1.
What is the InChIKey of 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone?
The InChIKey is UVCJGKHYQDUAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(20)15-5-3-14(4-6-15)12-23-17-19-11-16(24-17)18(21-2)7-9-22-10-8-18/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone?
1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]oxymethyl]phenyl]ethanone is sourced from PubChem (CID 18996152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).