1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

C24H17N3O2S2 — CID 1284758

IUPAC1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17N3O2S2/c28-22(18-11-13-20(14-12-18)29-19-9-5-2-6-10-19)16-31-24-26-25-23-27(24)21(15-30-23)17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyGVGNGWPFAOALET-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.23
Rot. Bonds7

About 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (PubChem CID 1284758) has the molecular formula C24H17N3O2S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
PubChem CID1284758
Molecular FormulaC24H17N3O2S2
Molecular Weight443.55 g/mol
Exact Mass443.08
IUPAC Name1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17N3O2S2/c28-22(18-11-13-20(14-12-18)29-19-9-5-2-6-10-19)16-31-24-26-25-23-27(24)21(15-30-23)17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyGVGNGWPFAOALET-UHFFFAOYSA-N
XLogP6.23
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (CID 1284758) is 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The InChIKey is GVGNGWPFAOALET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S2/c28-22(18-11-13-20(14-12-18)29-19-9-5-2-6-10-19)16-31-24-26-25-23-27(24)21(15-30-23)17-7-3-1-4-8-17/h1-15H,16H2.
What are the key properties of 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone has a molecular weight of 443.55 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1284758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).