2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H16ClN3O2S — CID 5268995

About 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5268995) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5268995
• Molecular Formula: C22H16ClN3O2S
• Molecular Weight: 421.91 g/mol
• Exact Mass: 421.07
• IUPAC Name: 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccccc1C=CC=c1sc2nc(C=Cc3ccc(Cl)cc3)nn2c1=O
• InChI: InChI=1S/C22H16ClN3O2S/c1-28-18-7-3-2-5-16(18)6-4-8-19-21(27)26-22(29-19)24-20(25-26)14-11-15-9-12-17(23)13-10-15/h2-14H,1H3
• InChIKey: HRVCNOBDTMFPMK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.91
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5268995) is 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccccc1C=CC=c1sc2nc(C=Cc3ccc(Cl)cc3)nn2c1=O.

What is the InChIKey of 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is HRVCNOBDTMFPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-28-18-7-3-2-5-16(18)6-4-8-19-21(27)26-22(29-19)24-20(25-26)14-11-15-9-12-17(23)13-10-15/h2-14H,1H3.

What are the key properties of 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 421.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5268995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).