3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide

C23H16Cl2N2O2S — CID 5218469

About 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide

3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 5218469) has the molecular formula C23H16Cl2N2O2S and a molecular weight of 455.37 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 5218469
• Molecular Formula: C23H16Cl2N2O2S
• Molecular Weight: 455.37 g/mol
• Exact Mass: 454.03
• IUPAC Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C23H16Cl2N2O2S/c1-29-22-17(11-18(24)12-19(22)25)8-9-21(28)27-23-26-20(13-30-23)16-7-6-14-4-2-3-5-15(14)10-16/h2-13H,1H3,(H,26,27,28)
• InChIKey: ZKPXDJRLZFVCIJ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.37
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (CID 5218469) is 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1.

What is the InChIKey of 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is ZKPXDJRLZFVCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2S/c1-29-22-17(11-18(24)12-19(22)25)8-9-21(28)27-23-26-20(13-30-23)16-7-6-14-4-2-3-5-15(14)10-16/h2-13H,1H3,(H,26,27,28).

What are the key properties of 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 455.37 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 5218469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).