3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C23H18N2O2S — CID 166189429

About 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 166189429) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
• PubChem CID: 166189429
• Molecular Formula: C23H18N2O2S
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.11
• IUPAC Name: 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)CCC=C4)n2)cc1
• InChI: InChI=1S/C23H18N2O2S/c1-27-19-10-8-16(9-11-19)21-14-28-23(25-21)20(13-24)22(26)18-7-6-15-4-2-3-5-17(15)12-18/h2,4,6-12,14,20H,3,5H2,1H3
• InChIKey: CJCAYEZECZBOHL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?

The IUPAC name of 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 166189429) is 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is COc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)CCC=C4)n2)cc1.

What is the InChIKey of 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?

The InChIKey is CJCAYEZECZBOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-27-19-10-8-16(9-11-19)21-14-28-23(25-21)20(13-24)22(26)18-7-6-15-4-2-3-5-17(15)12-18/h2,4,6-12,14,20H,3,5H2,1H3.

What are the key properties of 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?

3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 386.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 166189429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).