3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C24H17BrN2O3S — CID 166369480

About 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 166369480) has the molecular formula C24H17BrN2O3S and a molecular weight of 493.38 g/mol. Its IUPAC name is 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
• PubChem CID: 166369480
• Molecular Formula: C24H17BrN2O3S
• Molecular Weight: 493.38 g/mol
• Exact Mass: 492.01
• IUPAC Name: 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)C(=O)c3ccc4ccc(Br)cc4c3)n2)cc1OC
• InChI: InChI=1S/C24H17BrN2O3S/c1-29-21-8-6-15(11-22(21)30-2)20-13-31-24(27-20)19(12-26)23(28)16-4-3-14-5-7-18(25)10-17(14)9-16/h3-11,13,19H,1-2H3
• InChIKey: BAVBBMWOSKFOEH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 72.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 166369480) is 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is COc1ccc(-c2csc(C(C#N)C(=O)c3ccc4ccc(Br)cc4c3)n2)cc1OC.

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

The InChIKey is BAVBBMWOSKFOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O3S/c1-29-21-8-6-15(11-22(21)30-2)20-13-31-24(27-20)19(12-26)23(28)16-4-3-14-5-7-18(25)10-17(14)9-16/h3-11,13,19H,1-2H3.

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

3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 493.38 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 166369480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).