3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide

C22H20Cl2N2O3S — CID 4518402

About 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 4518402) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 4518402
• Molecular Formula: C22H20Cl2N2O3S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.06
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc(C)c(C)s2)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H20Cl2N2O3S/c1-13-14(2)30-22(25-13)26-21(27)10-8-15-7-9-19(20(11-15)28-3)29-12-16-17(23)5-4-6-18(16)24/h4-11H,12H2,1-3H3,(H,25,26,27)
• InChIKey: IXVXBAQZKALZIV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide (CID 4518402) is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(C)c(C)s2)ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is IXVXBAQZKALZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c1-13-14(2)30-22(25-13)26-21(27)10-8-15-7-9-19(20(11-15)28-3)29-12-16-17(23)5-4-6-18(16)24/h4-11H,12H2,1-3H3,(H,25,26,27).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 463.39 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4518402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).