2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C26H22Cl2N2O3S — CID 46065955

About 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 46065955) has the molecular formula C26H22Cl2N2O3S and a molecular weight of 513.45 g/mol. Its IUPAC name is 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46065955
• Molecular Formula: C26H22Cl2N2O3S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 512.07
• IUPAC Name: 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2)cc1
• InChI: InChI=1S/C26H22Cl2N2O3S/c1-32-21-8-2-17(3-9-21)12-13-29-25(31)24-16-34-26(30-24)18-5-10-22(11-6-18)33-15-19-4-7-20(27)14-23(19)28/h2-11,14,16H,12-13,15H2,1H3,(H,29,31)
• InChIKey: PEKFWJMJWXDANZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 46065955) is 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is COc1ccc(CCNC(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2)cc1.

What is the InChIKey of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PEKFWJMJWXDANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3S/c1-32-21-8-2-17(3-9-21)12-13-29-25(31)24-16-34-26(30-24)18-5-10-22(11-6-18)33-15-19-4-7-20(27)14-23(19)28/h2-11,14,16H,12-13,15H2,1H3,(H,29,31).

What are the key properties of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 513.45 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46065955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).